(2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

C42H67N11O12S2 — CID 102230582

About (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 102230582) has the molecular formula C42H67N11O12S2 and a molecular weight of 982.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 102230582
• Molecular Formula: C42H67N11O12S2
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.44
• IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C42H67N11O12S2/c1-5-21(3)33(40(63)46-17-32(45)57)52-39(62)30-8-7-15-53(30)42(65)29(20-67)50-38(61)28(18-54)49-36(59)26(13-14-31(44)56)47-41(64)34(22(4)6-2)51-37(60)27(48-35(58)25(43)19-66)16-23-9-11-24(55)12-10-23/h9-12,21-22,25-30,33-34,54-55,66-67H,5-8,13-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H,46,63)(H,47,64)(H,48,58)(H,49,59)(H,50,61)(H,51,60)(H,52,62)/t21-,22-,25-,26-,27-,28-,29-,30-,33-,34-/m0/s1
• InChIKey: MAOSLUBGVKVOCE-BJINSZDVSA-N
• XLogP: -4.03
• TPSA: 376.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 102230582) is (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The InChIKey is MAOSLUBGVKVOCE-BJINSZDVSA-N. The full InChI is InChI=1S/C42H67N11O12S2/c1-5-21(3)33(40(63)46-17-32(45)57)52-39(62)30-8-7-15-53(30)42(65)29(20-67)50-38(61)28(18-54)49-36(59)26(13-14-31(44)56)47-41(64)34(22(4)6-2)51-37(60)27(48-35(58)25(43)19-66)16-23-9-11-24(55)12-10-23/h9-12,21-22,25-30,33-34,54-55,66-67H,5-8,13-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H,46,63)(H,47,64)(H,48,58)(H,49,59)(H,50,61)(H,51,60)(H,52,62)/t21-,22-,25-,26-,27-,28-,29-,30-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 982.20 g/mol, XLogP of -4.03, 28 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 102230582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).