(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C63H83N17O13 — CID 100985972

About (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 100985972) has the molecular formula C63H83N17O13 and a molecular weight of 1286.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 100985972
• Molecular Formula: C63H83N17O13
• Molecular Weight: 1286.46 g/mol
• Exact Mass: 1285.64
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCc2cccc(N=[N+]=[N-])c2)C(N)=O)cc1
• InChI: InChI=1S/C63H83N17O13/c1-93-44-25-19-41(20-26-44)36-48(72-55(85)30-21-38-17-23-43(81)24-18-38)58(88)76-49(35-39-10-3-2-4-11-39)59(89)74-46(27-28-52(64)82)57(87)77-50(37-53(65)83)60(90)75-47(15-8-32-71-63(67)68)62(92)80-33-9-16-51(80)61(91)73-45(56(66)86)14-5-6-31-70-54(84)29-22-40-12-7-13-42(34-40)78-79-69/h2-4,7,10-13,17-20,23-26,34,45-51,81H,5-6,8-9,14-16,21-22,27-33,35-37H2,1H3,(H2,64,82)(H2,65,83)(H2,66,86)(H,70,84)(H,72,85)(H,73,91)(H,74,89)(H,75,90)(H,76,88)(H,77,87)(H4,67,68,71)/t45-,46-,47-,48+,49-,50-,51-/m0/s1
• InChIKey: ABBOQKLOPYEUEJ-YJLRWSCOSA-N
• XLogP: 0.26
• TPSA: 495.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.46
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 100985972) is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCc2cccc(N=[N+]=[N-])c2)C(N)=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is ABBOQKLOPYEUEJ-YJLRWSCOSA-N. The full InChI is InChI=1S/C63H83N17O13/c1-93-44-25-19-41(20-26-44)36-48(72-55(85)30-21-38-17-23-43(81)24-18-38)58(88)76-49(35-39-10-3-2-4-11-39)59(89)74-46(27-28-52(64)82)57(87)77-50(37-53(65)83)60(90)75-47(15-8-32-71-63(67)68)62(92)80-33-9-16-51(80)61(91)73-45(56(66)86)14-5-6-31-70-54(84)29-22-40-12-7-13-42(34-40)78-79-69/h2-4,7,10-13,17-20,23-26,34,45-51,81H,5-6,8-9,14-16,21-22,27-33,35-37H2,1H3,(H2,64,82)(H2,65,83)(H2,66,86)(H,70,84)(H,72,85)(H,73,91)(H,74,89)(H,75,90)(H,76,88)(H,77,87)(H4,67,68,71)/t45-,46-,47-,48+,49-,50-,51-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 1286.46 g/mol, XLogP of 0.26, 39 rotatable bonds, 13 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)-2-[[(2S)-1-amino-6-[3-(3-azidophenyl)propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 100985972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).