[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate

C61H86N16O14 — CID 174736588

About [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate

[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate (PubChem CID 174736588) has the molecular formula C61H86N16O14 and a molecular weight of 1267.46 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate
• PubChem CID: 174736588
• Molecular Formula: C61H86N16O14
• Molecular Weight: 1267.46 g/mol
• Exact Mass: 1266.65
• IUPAC Name: [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate
• SMILES: CCN(C(=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@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1)C(=O)[C@@H]1CCCN1OC(C)=O
• InChI: InChI=1S/C61H86N16O14/c1-7-76(60(90)50-15-11-23-77(50)91-35(6)79)59(89)43(14-10-22-65-61(62)63)69-53(83)44(24-33(2)3)70-54(84)45(25-34(4)5)71-55(85)46(26-36-16-18-39(80)19-17-36)72-58(88)49(31-78)75-56(86)47(27-37-29-66-41-13-9-8-12-40(37)41)73-57(87)48(28-38-30-64-32-67-38)74-52(82)42-20-21-51(81)68-42/h8-9,12-13,16-19,29-30,32-34,42-50,66,78,80H,7,10-11,14-15,20-28,31H2,1-6H3,(H,64,67)(H,68,81)(H,69,83)(H,70,84)(H,71,85)(H,72,88)(H,73,87)(H,74,82)(H,75,86)(H4,62,63,65)/t42-,43+,44+,45-,46-,47-,48-,49-,50+/m1/s1
• InChIKey: UEBIBJBYYATZNG-QYCXFDHVSA-N
• XLogP: -1.25
• TPSA: 449.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.46
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate?

The IUPAC name of [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate (CID 174736588) is [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate.

What is the SMILES notation for [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate?

The canonical SMILES for [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate is CCN(C(=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@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1)C(=O)[C@@H]1CCCN1OC(C)=O.

What is the InChIKey of [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate?

The InChIKey is UEBIBJBYYATZNG-QYCXFDHVSA-N. The full InChI is InChI=1S/C61H86N16O14/c1-7-76(60(90)50-15-11-23-77(50)91-35(6)79)59(89)43(14-10-22-65-61(62)63)69-53(83)44(24-33(2)3)70-54(84)45(25-34(4)5)71-55(85)46(26-36-16-18-39(80)19-17-36)72-58(88)49(31-78)75-56(86)47(27-37-29-66-41-13-9-8-12-40(37)41)73-57(87)48(28-38-30-64-32-67-38)74-52(82)42-20-21-51(81)68-42/h8-9,12-13,16-19,29-30,32-34,42-50,66,78,80H,7,10-11,14-15,20-28,31H2,1-6H3,(H,64,67)(H,68,81)(H,69,83)(H,70,84)(H,71,85)(H,72,88)(H,73,87)(H,74,82)(H,75,86)(H4,62,63,65)/t42-,43+,44+,45-,46-,47-,48-,49-,50+/m1/s1.

What are the key properties of [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate?

[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate has a molecular weight of 1267.46 g/mol, XLogP of -1.25, 33 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]-ethylcarbamoyl]pyrrolidin-1-yl] acetate is sourced from PubChem (CID 174736588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).