(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide

C54H79N11O13S2 — CID 3081047

IUPAC(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C=S)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C54H79N11O13S2/c1-5-30(2)44(63-49(73)38(26-32-13-17-34(67)18-14-32)58-43(69)28-54(80)21-7-6-8-22-54)51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-33-15-19-35(78-4)20-16-33/h13-20,29-31,36-41,44-45,66-67,80H,5-12,21-28,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
InChIKeyXHDMXBLPNDFGOB-YKVWRKJBSA-N
MW1154.42 g/mol
LogP-0.88
Rot. Bonds31

About (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide

(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide (PubChem CID 3081047) has the molecular formula C54H79N11O13S2 and a molecular weight of 1154.42 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
PubChem CID3081047
Molecular FormulaC54H79N11O13S2
Molecular Weight1154.42 g/mol
Exact Mass1153.53
IUPAC Name(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C=S)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C54H79N11O13S2/c1-5-30(2)44(63-49(73)38(26-32-13-17-34(67)18-14-32)58-43(69)28-54(80)21-7-6-8-22-54)51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-33-15-19-35(78-4)20-16-33/h13-20,29-31,36-41,44-45,66-67,80H,5-12,21-28,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
InChIKeyXHDMXBLPNDFGOB-YKVWRKJBSA-N
XLogP-0.88
TPSA385.90 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.42
LogP ≤ 5-0.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide (CID 3081047) is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C=S)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O)[C@@H](C)O.
What is the InChIKey of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?
The InChIKey is XHDMXBLPNDFGOB-YKVWRKJBSA-N. The full InChI is InChI=1S/C54H79N11O13S2/c1-5-30(2)44(63-49(73)38(26-32-13-17-34(67)18-14-32)58-43(69)28-54(80)21-7-6-8-22-54)51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-33-15-19-35(78-4)20-16-33/h13-20,29-31,36-41,44-45,66-67,80H,5-12,21-28,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide has a molecular weight of 1154.42 g/mol, XLogP of -0.88, 31 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylidenepropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide is sourced from PubChem (CID 3081047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).