(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid

C59H82N6O11 — CID 138732150

IUPAC(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@@H](NC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C59H82N6O11/c1-13-36(5)51(63-53(67)40(9)61-59(74)75-34-47-45-29-20-18-27-43(45)44-28-19-21-30-46(44)47)38(7)23-22-24-39(8)58(73)76-49(31-35(3)4)54(68)60-41(10)55(69)65(12)48(32-42-25-16-15-17-26-42)56(70)64(11)33-50(66)62-52(57(71)72)37(6)14-2/h15-21,24-30,35-38,40-41,47-49,51-52H,13-14,22-23,31-34H2,1-12H3,(H,60,68)(H,61,74)(H,62,66)(H,63,67)(H,71,72)/b39-24+/t36?,37-,38+,40?,41-,48-,49-,51-,52+/m1/s1
InChIKeyRIXNZJMQIRBNRK-QMHKOKPOSA-N
MW1051.34 g/mol
LogP7.41
Rot. Bonds28

About (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 138732150) has the molecular formula C59H82N6O11 and a molecular weight of 1051.34 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid
PubChem CID138732150
Molecular FormulaC59H82N6O11
Molecular Weight1051.34 g/mol
Exact Mass1050.60
IUPAC Name(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@@H](NC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C59H82N6O11/c1-13-36(5)51(63-53(67)40(9)61-59(74)75-34-47-45-29-20-18-27-43(45)44-28-19-21-30-46(44)47)38(7)23-22-24-39(8)58(73)76-49(31-35(3)4)54(68)60-41(10)55(69)65(12)48(32-42-25-16-15-17-26-42)56(70)64(11)33-50(66)62-52(57(71)72)37(6)14-2/h15-21,24-30,35-38,40-41,47-49,51-52H,13-14,22-23,31-34H2,1-12H3,(H,60,68)(H,61,74)(H,62,66)(H,63,67)(H,71,72)/b39-24+/t36?,37-,38+,40?,41-,48-,49-,51-,52+/m1/s1
InChIKeyRIXNZJMQIRBNRK-QMHKOKPOSA-N
XLogP7.41
TPSA229.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.34
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid;(2R)-2-hydroxy-N-[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-4-methylpentanamide;[(2R)-1-[[(2S)-1-[[(2R)-3-(4-isocyanophenyl)-1-[methyl-[2-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8-tetramethyldeca-2,8-dienoate
CID 159159005
benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 100954368
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131727879
(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[(2R)-2-[[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid;toluene
CID 145149728
CID 161054621
CID 161054621
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 10725207
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102250423

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid (CID 138732150) is (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid is CCC(C)[C@@H](NC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@H](C)CC.
What is the InChIKey of (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is RIXNZJMQIRBNRK-QMHKOKPOSA-N. The full InChI is InChI=1S/C59H82N6O11/c1-13-36(5)51(63-53(67)40(9)61-59(74)75-34-47-45-29-20-18-27-43(45)44-28-19-21-30-46(44)47)38(7)23-22-24-39(8)58(73)76-49(31-35(3)4)54(68)60-41(10)55(69)65(12)48(32-42-25-16-15-17-26-42)56(70)64(11)33-50(66)62-52(57(71)72)37(6)14-2/h15-21,24-30,35-38,40-41,47-49,51-52H,13-14,22-23,31-34H2,1-12H3,(H,60,68)(H,61,74)(H,62,66)(H,63,67)(H,71,72)/b39-24+/t36?,37-,38+,40?,41-,48-,49-,51-,52+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 1051.34 g/mol, XLogP of 7.41, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 138732150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).