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

C60H76ClFN12O10 — CID 73350158

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

(2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 73350158) has the molecular formula C60H76ClFN12O10 and a molecular weight of 1179.79 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 73350158
• Molecular Formula: C60H76ClFN12O10
• Molecular Weight: 1179.79 g/mol
• Exact Mass: 1178.55
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)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](Cc1ccc(Cl)cc1)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/C60H76ClFN12O10/c1-4-65-58(83)51-12-8-28-74(51)59(84)45(11-7-27-66-60(63)64)69-53(78)46(29-35(2)3)70-54(79)47(30-37-13-20-40(61)21-14-37)71-55(80)48(31-38-17-24-42(76)25-18-38)72-57(82)50(34-75)73-56(81)49(32-39-33-67-44-10-6-5-9-43(39)44)68-52(77)26-19-36-15-22-41(62)23-16-36/h5-6,9-10,13-18,20-25,33,35,45-51,67,75-76H,4,7-8,11-12,19,26-32,34H2,1-3H3,(H,65,83)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,82)(H,73,81)(H4,63,64,66)/t45-,46-,47+,48-,49-,50-,51+/m0/s1
• InChIKey: RCAGVLFSQAOJJI-XQLZYTMYSA-N
• XLogP: 2.45
• TPSA: 344.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.79
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	12
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 (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 73350158) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)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](Cc1ccc(Cl)cc1)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 (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is RCAGVLFSQAOJJI-XQLZYTMYSA-N. The full InChI is InChI=1S/C60H76ClFN12O10/c1-4-65-58(83)51-12-8-28-74(51)59(84)45(11-7-27-66-60(63)64)69-53(78)46(29-35(2)3)70-54(79)47(30-37-13-20-40(61)21-14-37)71-55(80)48(31-38-17-24-42(76)25-18-38)72-57(82)50(34-75)73-56(81)49(32-39-33-67-44-10-6-5-9-43(39)44)68-52(77)26-19-36-15-22-41(62)23-16-36/h5-6,9-10,13-18,20-25,33,35,45-51,67,75-76H,4,7-8,11-12,19,26-32,34H2,1-3H3,(H,65,83)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,82)(H,73,81)(H4,63,64,66)/t45-,46-,47+,48-,49-,50-,51+/m0/s1.

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

(2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 1179.79 g/mol, XLogP of 2.45, 30 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 73350158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).