(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C60H85N15O12 — CID 118156762

About (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 118156762) has the molecular formula C60H85N15O12 and a molecular weight of 1208.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 118156762
• Molecular Formula: C60H85N15O12
• Molecular Weight: 1208.43 g/mol
• Exact Mass: 1207.65
• IUPAC Name: (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1
• InChI: InChI=1S/C60H85N15O12/c1-6-64-58(86)49-14-10-22-75(49)59(87)43(13-9-21-65-60(61)62)69-53(81)44(23-33(2)3)71-54(82)45(24-34(4)5)72-55(83)46(25-35-15-17-39(77)18-16-35)73-57(85)48(31-76)74-56(84)47(27-37-29-66-41-12-8-7-11-40(37)41)70-52(80)36(26-38-30-63-32-67-38)28-50(78)42-19-20-51(79)68-42/h7-8,11-12,15-18,29-30,32-34,36,42-49,66,76-77H,6,9-10,13-14,19-28,31H2,1-5H3,(H,63,67)(H,64,86)(H,68,79)(H,69,81)(H,70,80)(H,71,82)(H,72,83)(H,73,85)(H,74,84)(H4,61,62,65)/t36?,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
• InChIKey: RXQTUSSUAPYVTQ-LSHXKIQOSA-N
• XLogP: -0.35
• TPSA: 419.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.43
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 118156762) is (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1.

What is the InChIKey of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is RXQTUSSUAPYVTQ-LSHXKIQOSA-N. The full InChI is InChI=1S/C60H85N15O12/c1-6-64-58(86)49-14-10-22-75(49)59(87)43(13-9-21-65-60(61)62)69-53(81)44(23-33(2)3)71-54(82)45(24-34(4)5)72-55(83)46(25-35-15-17-39(77)18-16-35)73-57(85)48(31-76)74-56(84)47(27-37-29-66-41-12-8-7-11-40(37)41)70-52(80)36(26-38-30-63-32-67-38)28-50(78)42-19-20-51(79)68-42/h7-8,11-12,15-18,29-30,32-34,36,42-49,66,76-77H,6,9-10,13-14,19-28,31H2,1-5H3,(H,63,67)(H,64,86)(H,68,79)(H,69,81)(H,70,80)(H,71,82)(H,72,83)(H,73,85)(H,74,84)(H4,61,62,65)/t36?,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 1208.43 g/mol, XLogP of -0.35, 33 rotatable bonds, 14 hydrogen bond donors, and 14 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)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118156762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).