(2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid

C75H92N12O14 — CID 171378528

About (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid

(2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid (PubChem CID 171378528) has the molecular formula C75H92N12O14 and a molecular weight of 1385.63 g/mol. Its IUPAC name is (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid
• PubChem CID: 171378528
• Molecular Formula: C75H92N12O14
• Molecular Weight: 1385.63 g/mol
• Exact Mass: 1384.69
• IUPAC Name: (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid
• SMILES: N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)CCCCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C75H92N12O14/c76-58(40-49-26-31-56(88)32-27-49)73(98)86-38-14-22-63(86)72(97)85-62(42-48-15-2-1-3-16-48)70(95)84-61(43-51-25-30-52-17-4-5-18-53(52)39-51)69(94)81-45-67(92)79-36-12-9-23-65(90)78-35-11-8-21-60(75(100)101)83-66(91)24-10-13-37-80-68(93)46-82-71(96)64-44-54-19-6-7-20-55(54)47-87(64)74(99)59(77)41-50-28-33-57(89)34-29-50/h1-7,15-20,25-34,39,58-64,88-89H,8-14,21-24,35-38,40-47,76-77H2,(H,78,90)(H,79,92)(H,80,93)(H,81,94)(H,82,96)(H,83,91)(H,84,95)(H,85,97)(H,100,101)/t58-,59-,60+,61+,62-,63-,64+/m1/s1
• InChIKey: QBHAUNPDDMATQM-RPGILNIGSA-N
• XLogP: 2.75
• TPSA: 403.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid (CID 171378528) is (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid is N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)CCCCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid?

The InChIKey is QBHAUNPDDMATQM-RPGILNIGSA-N. The full InChI is InChI=1S/C75H92N12O14/c76-58(40-49-26-31-56(88)32-27-49)73(98)86-38-14-22-63(86)72(97)85-62(42-48-15-2-1-3-16-48)70(95)84-61(43-51-25-30-52-17-4-5-18-53(52)39-51)69(94)81-45-67(92)79-36-12-9-23-65(90)78-35-11-8-21-60(75(100)101)83-66(91)24-10-13-37-80-68(93)46-82-71(96)64-44-54-19-6-7-20-55(54)47-87(64)74(99)59(77)41-50-28-33-57(89)34-29-50/h1-7,15-20,25-34,39,58-64,88-89H,8-14,21-24,35-38,40-47,76-77H2,(H,78,90)(H,79,92)(H,80,93)(H,81,94)(H,82,96)(H,83,91)(H,84,95)(H,85,97)(H,100,101)/t58-,59-,60+,61+,62-,63-,64+/m1/s1.

What are the key properties of (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid?

(2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid has a molecular weight of 1385.63 g/mol, XLogP of 2.75, 37 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[[2-[[(3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]pentanoylamino]-6-[5-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]pentanoylamino]hexanoic acid is sourced from PubChem (CID 171378528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).