(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid

C72H87N13O17 — CID 177464167

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 177464167) has the molecular formula C72H87N13O17 and a molecular weight of 1406.56 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 177464167
• Molecular Formula: C72H87N13O17
• Molecular Weight: 1406.56 g/mol
• Exact Mass: 1405.63
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C3=O
• InChI: InChI=1S/C72H87N13O17/c1-3-4-36-84-69(99)45-26-28-47-60-48(29-27-46(59(45)60)70(84)100)72(102)85(71(47)101)40-56(68(98)79-51(25-15-17-35-74)63(93)81-54(38-43-20-10-6-11-21-43)66(96)77-49(61(75)91)30-32-57(87)88)83-64(94)52(31-33-58(89)90)80-67(97)55(39-44-22-12-7-13-23-44)82-62(92)50(24-14-16-34-73)78-65(95)53(76-41(2)86)37-42-18-8-5-9-19-42/h5-13,18-23,26-29,49-56H,3-4,14-17,24-25,30-40,73-74H2,1-2H3,(H2,75,91)(H,76,86)(H,77,96)(H,78,95)(H,79,98)(H,80,97)(H,81,93)(H,82,92)(H,83,94)(H,87,88)(H,89,90)/t49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: HYAYAXZMGWWMJF-MENCHSDRSA-N
• XLogP: 0.93
• TPSA: 477.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.56
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 177464167) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid is CCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C3=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is HYAYAXZMGWWMJF-MENCHSDRSA-N. The full InChI is InChI=1S/C72H87N13O17/c1-3-4-36-84-69(99)45-26-28-47-60-48(29-27-46(59(45)60)70(84)100)72(102)85(71(47)101)40-56(68(98)79-51(25-15-17-35-74)63(93)81-54(38-43-20-10-6-11-21-43)66(96)77-49(61(75)91)30-32-57(87)88)83-64(94)52(31-33-58(89)90)80-67(97)55(39-44-22-12-7-13-23-44)82-62(92)50(24-14-16-34-73)78-65(95)53(76-41(2)86)37-42-18-8-5-9-19-42/h5-13,18-23,26-29,49-56H,3-4,14-17,24-25,30-40,73-74H2,1-2H3,(H2,75,91)(H,76,86)(H,77,96)(H,78,95)(H,79,98)(H,80,97)(H,81,93)(H,82,92)(H,83,94)(H,87,88)(H,89,90)/t49-,50-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 1406.56 g/mol, XLogP of 0.93, 41 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 177464167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).