(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid

C81H122N14O17 — CID 169323565

IUPAC(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)NCC(C)(C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C81H122N14O17/c1-46(2)36-60(71(102)85-50(9)75(106)92(19)62(38-48(5)6)72(103)82-42-66(96)84-45-81(13,14)79(110)95(22)65(41-68(98)99)78(109)89(15)16)87-69(100)52(11)90(17)67(97)43-83-73(104)64(40-54-30-24-23-25-31-54)93(20)76(107)51(10)86-74(105)63(39-49(7)8)94(21)77(108)61(37-47(3)4)88-70(101)53(12)91(18)80(111)112-44-59-57-34-28-26-32-55(57)56-33-27-29-35-58(56)59/h23-35,46-53,59-65H,36-45H2,1-22H3,(H,82,103)(H,83,104)(H,84,96)(H,85,102)(H,86,105)(H,87,100)(H,88,101)(H,98,99)/t50-,51-,52-,53-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyICSRUWSSRYCLGO-KXHFSOEFSA-N
MW1563.95 g/mol
LogP3.75
Rot. Bonds41

About (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid

(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid (PubChem CID 169323565) has the molecular formula C81H122N14O17 and a molecular weight of 1563.95 g/mol. Its IUPAC name is (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
PubChem CID169323565
Molecular FormulaC81H122N14O17
Molecular Weight1563.95 g/mol
Exact Mass1562.91
IUPAC Name(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)NCC(C)(C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C81H122N14O17/c1-46(2)36-60(71(102)85-50(9)75(106)92(19)62(38-48(5)6)72(103)82-42-66(96)84-45-81(13,14)79(110)95(22)65(41-68(98)99)78(109)89(15)16)87-69(100)52(11)90(17)67(97)43-83-73(104)64(40-54-30-24-23-25-31-54)93(20)76(107)51(10)86-74(105)63(39-49(7)8)94(21)77(108)61(37-47(3)4)88-70(101)53(12)91(18)80(111)112-44-59-57-34-28-26-32-55(57)56-33-27-29-35-58(56)59/h23-35,46-53,59-65H,36-45H2,1-22H3,(H,82,103)(H,83,104)(H,84,96)(H,85,102)(H,86,105)(H,87,100)(H,88,101)(H,98,99)/t50-,51-,52-,53-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyICSRUWSSRYCLGO-KXHFSOEFSA-N
XLogP3.75
TPSA392.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001563.95
LogP ≤ 53.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]amino]propanoyl]-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 174225418
(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
CID 167139956
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-(1,1-dihydroxyethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 167140785
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171433717
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175863468
(2S,3R)-2-[[(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoic acid
CID 87180784
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid (CID 169323565) is (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)NCC(C)(C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C.
What is the InChIKey of (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is ICSRUWSSRYCLGO-KXHFSOEFSA-N. The full InChI is InChI=1S/C81H122N14O17/c1-46(2)36-60(71(102)85-50(9)75(106)92(19)62(38-48(5)6)72(103)82-42-66(96)84-45-81(13,14)79(110)95(22)65(41-68(98)99)78(109)89(15)16)87-69(100)52(11)90(17)67(97)43-83-73(104)64(40-54-30-24-23-25-31-54)93(20)76(107)51(10)86-74(105)63(39-49(7)8)94(21)77(108)61(37-47(3)4)88-70(101)53(12)91(18)80(111)112-44-59-57-34-28-26-32-55(57)56-33-27-29-35-58(56)59/h23-35,46-53,59-65H,36-45H2,1-22H3,(H,82,103)(H,83,104)(H,84,96)(H,85,102)(H,86,105)(H,87,100)(H,88,101)(H,98,99)/t50-,51-,52-,53-,60-,61-,62-,63-,64-,65-/m0/s1.
What are the key properties of (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 1563.95 g/mol, XLogP of 3.75, 41 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 169323565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).