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

C44H71N13O13S — CID 10191702

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

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 10191702) has the molecular formula C44H71N13O13S and a molecular weight of 1022.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 10191702
• Molecular Formula: C44H71N13O13S
• Molecular Weight: 1022.20 g/mol
• Exact Mass: 1021.50
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]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](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C44H71N13O13S/c1-8-21(4)35(57-42(68)29(53-36(62)22(5)45)16-25-9-11-26(58)12-10-25)44(70)52-27(13-14-32(46)59)40(66)55-30(17-33(47)60)41(67)51-23(6)37(63)50-24(7)38(64)56-31(19-71)43(69)54-28(15-20(2)3)39(65)49-18-34(48)61/h9-12,20-24,27-31,35,58,71H,8,13-19,45H2,1-7H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,65)(H,50,63)(H,51,67)(H,52,70)(H,53,62)(H,54,69)(H,55,66)(H,56,64)(H,57,68)/t21-,22-,23-,24-,27-,28-,29-,30-,31-,35-/m0/s1
• InChIKey: RYYSGLOPSSGGBN-FQPQABOGSA-N
• XLogP: -5.04
• TPSA: 437.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.20
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	15
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)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 10191702) is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

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

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]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](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O.

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

The InChIKey is RYYSGLOPSSGGBN-FQPQABOGSA-N. The full InChI is InChI=1S/C44H71N13O13S/c1-8-21(4)35(57-42(68)29(53-36(62)22(5)45)16-25-9-11-26(58)12-10-25)44(70)52-27(13-14-32(46)59)40(66)55-30(17-33(47)60)41(67)51-23(6)37(63)50-24(7)38(64)56-31(19-71)43(69)54-28(15-20(2)3)39(65)49-18-34(48)61/h9-12,20-24,27-31,35,58,71H,8,13-19,45H2,1-7H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,65)(H,50,63)(H,51,67)(H,52,70)(H,53,62)(H,54,69)(H,55,66)(H,56,64)(H,57,68)/t21-,22-,23-,24-,27-,28-,29-,30-,31-,35-/m0/s1.

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

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 1022.20 g/mol, XLogP of -5.04, 31 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 10191702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).