(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

C42H66N12O13S2 — CID 10887599

About (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 10887599) has the molecular formula C42H66N12O13S2 and a molecular weight of 1011.19 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 10887599
• Molecular Formula: C42H66N12O13S2
• Molecular Weight: 1011.19 g/mol
• Exact Mass: 1010.43
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
• InChI: InChI=1S/C42H66N12O13S2/c1-3-21(2)34(53-38(63)26(51-40(65)30(56)20-69)16-22-8-10-23(55)11-9-22)41(66)49-25(12-13-31(44)57)36(61)50-27(17-32(45)58)37(62)52-28(19-68)42(67)54-15-5-7-29(54)39(64)48-24(6-4-14-43)35(60)47-18-33(46)59/h8-11,21,24-30,34,55-56,68-69H,3-7,12-20,43H2,1-2H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,60)(H,48,64)(H,49,66)(H,50,61)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29-,30+,34-/m0/s1
• InChIKey: UVQYPQMMALBTHM-OUWMUOLPSA-N
• XLogP: -5.42
• TPSA: 419.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.19
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 10887599) is (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The InChIKey is UVQYPQMMALBTHM-OUWMUOLPSA-N. The full InChI is InChI=1S/C42H66N12O13S2/c1-3-21(2)34(53-38(63)26(51-40(65)30(56)20-69)16-22-8-10-23(55)11-9-22)41(66)49-25(12-13-31(44)57)36(61)50-27(17-32(45)58)37(62)52-28(19-68)42(67)54-15-5-7-29(54)39(64)48-24(6-4-14-43)35(60)47-18-33(46)59/h8-11,21,24-30,34,55-56,68-69H,3-7,12-20,43H2,1-2H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,60)(H,48,64)(H,49,66)(H,50,61)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29-,30+,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 1011.19 g/mol, XLogP of -5.42, 30 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 10887599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).