(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C62H78FN13O10 — CID 10464027

About (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10464027) has the molecular formula C62H78FN13O10 and a molecular weight of 1184.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10464027
• Molecular Formula: C62H78FN13O10
• Molecular Weight: 1184.38 g/mol
• Exact Mass: 1183.60
• IUPAC Name: (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(F)cc1
• InChI: InChI=1S/C62H78FN13O10/c1-4-66-60(85)53-16-10-28-76(53)61(86)47(15-9-27-67-62(64)65)71-55(80)48(29-36(2)3)72-58(83)51(32-40-34-69-46-14-8-6-12-44(40)46)74-56(81)49(30-38-19-24-42(78)25-20-38)73-59(84)52(35-77)75-57(82)50(31-39-33-68-45-13-7-5-11-43(39)45)70-54(79)26-21-37-17-22-41(63)23-18-37/h5-8,11-14,17-20,22-25,33-34,36,47-53,68-69,77-78H,4,9-10,15-16,21,26-32,35H2,1-3H3,(H,66,85)(H,70,79)(H,71,80)(H,72,83)(H,73,84)(H,74,81)(H,75,82)(H4,64,65,67)/t47-,48-,49-,50+,51+,52-,53-/m0/s1
• InChIKey: LACOQSXSROYPJH-VCZLQJIVSA-N
• XLogP: 2.28
• TPSA: 360.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.38
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10464027) is (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(F)cc1.

What is the InChIKey of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is LACOQSXSROYPJH-VCZLQJIVSA-N. The full InChI is InChI=1S/C62H78FN13O10/c1-4-66-60(85)53-16-10-28-76(53)61(86)47(15-9-27-67-62(64)65)71-55(80)48(29-36(2)3)72-58(83)51(32-40-34-69-46-14-8-6-12-44(40)46)74-56(81)49(30-38-19-24-42(78)25-20-38)73-59(84)52(35-77)75-57(82)50(31-39-33-68-45-13-7-5-11-43(39)45)70-54(79)26-21-37-17-22-41(63)23-18-37/h5-8,11-14,17-20,22-25,33-34,36,47-53,68-69,77-78H,4,9-10,15-16,21,26-32,35H2,1-3H3,(H,66,85)(H,70,79)(H,71,80)(H,72,83)(H,73,84)(H,74,81)(H,75,82)(H4,64,65,67)/t47-,48-,49-,50+,51+,52-,53-/m0/s1.

What are the key properties of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 1184.38 g/mol, XLogP of 2.28, 30 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10464027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).