(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C62H81IN20O13 — CID 25074788

About (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 25074788) has the molecular formula C62H81IN20O13 and a molecular weight of 1441.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-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-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 25074788
• Molecular Formula: C62H81IN20O13
• Molecular Weight: 1441.36 g/mol
• Exact Mass: 1440.53
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: COc1ccc(C[C@@H](NC(=O)Cc2cccc(N=[N+]=[N-])c2)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](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
• InChI: InChI=1S/C62H81IN20O13/c1-96-39-19-16-35(17-20-39)30-45(74-52(87)32-36-11-5-12-38(27-36)81-82-71)56(91)79-46(29-34-9-3-2-4-10-34)57(92)75-42(21-23-50(64)85)55(90)80-47(33-51(65)86)58(93)77-43(14-7-25-73-62(69)70)60(95)83-26-8-15-48(83)59(94)76-41(13-6-24-72-61(67)68)54(89)78-44(53(66)88)31-37-18-22-49(84)40(63)28-37/h2-5,9-12,16-20,22,27-28,41-48,84H,6-8,13-15,21,23-26,29-33H2,1H3,(H2,64,85)(H2,65,86)(H2,66,88)(H,74,87)(H,75,92)(H,76,94)(H,77,93)(H,78,89)(H,79,91)(H,80,90)(H4,67,68,72)(H4,69,70,73)/t41-,42-,43-,44-,45+,46-,47-,48-/m0/s1
• InChIKey: VSMOWQBGUSKVCR-QPBVPUHFSA-N
• XLogP: -1.66
• TPSA: 560.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.36
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-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-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 25074788) is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-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-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-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-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is COc1ccc(C[C@@H](NC(=O)Cc2cccc(N=[N+]=[N-])c2)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](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1.

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

The InChIKey is VSMOWQBGUSKVCR-QPBVPUHFSA-N. The full InChI is InChI=1S/C62H81IN20O13/c1-96-39-19-16-35(17-20-39)30-45(74-52(87)32-36-11-5-12-38(27-36)81-82-71)56(91)79-46(29-34-9-3-2-4-10-34)57(92)75-42(21-23-50(64)85)55(90)80-47(33-51(65)86)58(93)77-43(14-7-25-73-62(69)70)60(95)83-26-8-15-48(83)59(94)76-41(13-6-24-72-61(67)68)54(89)78-44(53(66)88)31-37-18-22-49(84)40(63)28-37/h2-5,9-12,16-20,22,27-28,41-48,84H,6-8,13-15,21,23-26,29-33H2,1H3,(H2,64,85)(H2,65,86)(H2,66,88)(H,74,87)(H,75,92)(H,76,94)(H,77,93)(H,78,89)(H,79,91)(H,80,90)(H4,67,68,72)(H4,69,70,73)/t41-,42-,43-,44-,45+,46-,47-,48-/m0/s1.

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

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 1441.36 g/mol, XLogP of -1.66, 38 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-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-(3-azidophenyl)acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 25074788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).