(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

C89H135N15O18 — CID 174225418

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C)C1CCCC1
InChIInChI=1S/C89H135N15O18/c1-51(2)42-67(93-80(112)59(13)100(20)89(121)122-50-66-64-40-32-30-38-62(64)63-39-31-33-41-65(63)66)82(114)96(16)49-74(106)97(17)57(11)79(111)94-69(44-53(5)6)84(116)102(22)71(46-60-34-26-25-27-35-60)87(119)98(18)56(10)77(109)90-48-73(105)92-68(43-52(3)4)83(115)101(21)70(45-54(7)8)86(118)99(19)58(12)78(110)91-55(9)81(113)104(24)76(61-36-28-29-37-61)88(120)103(23)72(47-75(107)108)85(117)95(14)15/h25-27,30-35,38-41,51-59,61,66-72,76H,28-29,36-37,42-50H2,1-24H3,(H,90,109)(H,91,110)(H,92,105)(H,93,112)(H,94,111)(H,107,108)/t55-,56-,57-,58-,59-,67-,68-,69-,70-,71-,72-,76-/m0/s1
InChIKeyZWUJBXNDSYDPFW-DFBUXPOLSA-N
MW1703.15 g/mol
LogP4.82
Rot. Bonds43

About (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

(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 (PubChem CID 174225418) has the molecular formula C89H135N15O18 and a molecular weight of 1703.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174225418
Molecular FormulaC89H135N15O18
Molecular Weight1703.15 g/mol
Exact Mass1702.01
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C)C1CCCC1
InChIInChI=1S/C89H135N15O18/c1-51(2)42-67(93-80(112)59(13)100(20)89(121)122-50-66-64-40-32-30-38-62(64)63-39-31-33-41-65(63)66)82(114)96(16)49-74(106)97(17)57(11)79(111)94-69(44-53(5)6)84(116)102(22)71(46-60-34-26-25-27-35-60)87(119)98(18)56(10)77(109)90-48-73(105)92-68(43-52(3)4)83(115)101(21)70(45-54(7)8)86(118)99(19)58(12)78(110)91-55(9)81(113)104(24)76(61-36-28-29-37-61)88(120)103(23)72(47-75(107)108)85(117)95(14)15/h25-27,30-35,38-41,51-59,61,66-72,76H,28-29,36-37,42-50H2,1-24H3,(H,90,109)(H,91,110)(H,92,105)(H,93,112)(H,94,111)(H,107,108)/t55-,56-,57-,58-,59-,67-,68-,69-,70-,71-,72-,76-/m0/s1
InChIKeyZWUJBXNDSYDPFW-DFBUXPOLSA-N
XLogP4.82
TPSA395.13 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms122
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.15
LogP ≤ 54.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C)C1CCCC1.
What is the InChIKey of (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?
The InChIKey is ZWUJBXNDSYDPFW-DFBUXPOLSA-N. The full InChI is InChI=1S/C89H135N15O18/c1-51(2)42-67(93-80(112)59(13)100(20)89(121)122-50-66-64-40-32-30-38-62(64)63-39-31-33-41-65(63)66)82(114)96(16)49-74(106)97(17)57(11)79(111)94-69(44-53(5)6)84(116)102(22)71(46-60-34-26-25-27-35-60)87(119)98(18)56(10)77(109)90-48-73(105)92-68(43-52(3)4)83(115)101(21)70(45-54(7)8)86(118)99(19)58(12)78(110)91-55(9)81(113)104(24)76(61-36-28-29-37-61)88(120)103(23)72(47-75(107)108)85(117)95(14)15/h25-27,30-35,38-41,51-59,61,66-72,76H,28-29,36-37,42-50H2,1-24H3,(H,90,109)(H,91,110)(H,92,105)(H,93,112)(H,94,111)(H,107,108)/t55-,56-,57-,58-,59-,67-,68-,69-,70-,71-,72-,76-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1703.15 g/mol, XLogP of 4.82, 43 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174225418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).