(2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid

C71H88N13O22P — CID 176806516

About (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid

(2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid (PubChem CID 176806516) has the molecular formula C71H88N13O22P and a molecular weight of 1506.53 g/mol. Its IUPAC name is (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid
• PubChem CID: 176806516
• Molecular Formula: C71H88N13O22P
• Molecular Weight: 1506.53 g/mol
• Exact Mass: 1505.59
• IUPAC Name: (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid
• SMILES: [H]/P=C(/N[C@@H](CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1cccc(C(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C71H88N13O22P/c1-38(76-66(99)54(33-42-17-8-5-9-18-42)82-67(100)53(77-40(3)85)32-41-15-6-4-7-16-41)60(93)75-39(2)61(94)79-48(24-27-57(87)88)64(97)80-49(25-28-58(89)90)65(98)81-52(34-43-19-14-20-44(31-43)68(101)102)63(96)74-37-56(86)78-55(35-45-36-73-47-22-11-10-21-46(45)47)62(95)72-30-13-12-23-50(69(103)104)83-71(107)84-51(70(105)106)26-29-59(91)92/h4-11,14-22,31,36,38-39,48-55,73,83-84,107H,12-13,23-30,32-35,37H2,1-3H3,(H,72,95)(H,74,96)(H,75,93)(H,76,99)(H,77,85)(H,78,86)(H,79,94)(H,80,97)(H,81,98)(H,82,100)(H,87,88)(H,89,90)(H,91,92)(H,101,102)(H,103,104)(H,105,106)/t38-,39-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: BIXYXCXFNSFVMP-BMUOLRTHSA-N
• XLogP: -0.61
• TPSA: 554.65 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.53
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid (CID 176806516) is (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid is [H]/P=C(/N[C@@H](CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1cccc(C(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid?

The InChIKey is BIXYXCXFNSFVMP-BMUOLRTHSA-N. The full InChI is InChI=1S/C71H88N13O22P/c1-38(76-66(99)54(33-42-17-8-5-9-18-42)82-67(100)53(77-40(3)85)32-41-15-6-4-7-16-41)60(93)75-39(2)61(94)79-48(24-27-57(87)88)64(97)80-49(25-28-58(89)90)65(98)81-52(34-43-19-14-20-44(31-43)68(101)102)63(96)74-37-56(86)78-55(35-45-36-73-47-22-11-10-21-46(45)47)62(95)72-30-13-12-23-50(69(103)104)83-71(107)84-51(70(105)106)26-29-59(91)92/h4-11,14-22,31,36,38-39,48-55,73,83-84,107H,12-13,23-30,32-35,37H2,1-3H3,(H,72,95)(H,74,96)(H,75,93)(H,76,99)(H,77,85)(H,78,86)(H,79,94)(H,80,97)(H,81,98)(H,82,100)(H,87,88)(H,89,90)(H,91,92)(H,101,102)(H,103,104)(H,105,106)/t38-,39-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid?

(2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid has a molecular weight of 1506.53 g/mol, XLogP of -0.61, 47 rotatable bonds, 19 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid is sourced from PubChem (CID 176806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).