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

C54H79IN14O12S2 — CID 10418956

About (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide (PubChem CID 10418956) has the molecular formula C54H79IN14O12S2 and a molecular weight of 1307.35 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
• PubChem CID: 10418956
• Molecular Formula: C54H79IN14O12S2
• Molecular Weight: 1307.35 g/mol
• Exact Mass: 1306.45
• IUPAC Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)CC1(S)CCCCC1)C(=O)N[C@H](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)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C54H79IN14O12S2/c1-5-29(2)44(64-50(78)41(25-31-13-16-33(71)17-14-31)68(4)43(73)27-54(83)19-7-6-8-20-54)51(79)65-45(30(3)70)52(80)62-38(26-42(57)72)48(76)63-39(28-82)53(81)69-22-10-12-40(69)49(77)60-36(11-9-21-56)47(75)61-37(46(58)74)24-32-15-18-35(66-67-59)34(55)23-32/h13-18,23,29-30,36-41,44-45,70-71,82-83H,5-12,19-22,24-28,56H2,1-4H3,(H2,57,72)(H2,58,74)(H,60,77)(H,61,75)(H,62,80)(H,63,76)(H,64,78)(H,65,79)/t29-,30+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
• InChIKey: CAVPLFMWZINQSK-TXCWCZFSSA-N
• XLogP: 0.93
• TPSA: 416.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.35
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide (CID 10418956) is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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)N(C)C(=O)CC1(S)CCCCC1)C(=O)N[C@H](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)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?

The InChIKey is CAVPLFMWZINQSK-TXCWCZFSSA-N. The full InChI is InChI=1S/C54H79IN14O12S2/c1-5-29(2)44(64-50(78)41(25-31-13-16-33(71)17-14-31)68(4)43(73)27-54(83)19-7-6-8-20-54)51(79)65-45(30(3)70)52(80)62-38(26-42(57)72)48(76)63-39(28-82)53(81)69-22-10-12-40(69)49(77)60-36(11-9-21-56)47(75)61-37(46(58)74)24-32-15-18-35(66-67-59)34(55)23-32/h13-18,23,29-30,36-41,44-45,70-71,82-83H,5-12,19-22,24-28,56H2,1-4H3,(H2,57,72)(H2,58,74)(H,60,77)(H,61,75)(H,62,80)(H,63,76)(H,64,78)(H,65,79)/t29-,30+,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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide has a molecular weight of 1307.35 g/mol, XLogP of 0.93, 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-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide is sourced from PubChem (CID 10418956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).