[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C37H53N8O7+ — CID 90655582

IUPAC[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C37H52N8O7/c1-23(40-36(51)30(41-24(2)47)19-25-13-7-6-8-14-25)34(49)43-31(20-26-21-39-28-16-10-9-15-27(26)28)37(52)42-29(17-11-12-18-45(3,4)5)35(50)44-32(22-46)33(38)48/h6-10,13-16,21,23,29-32,39,46H,11-12,17-20,22H2,1-5H3,(H6-,38,40,41,42,43,44,47,48,49,50,51,52)/p+1/t23-,29-,30-,31-,32-/m0/s1
InChIKeyJPNFWSQNSFATQP-SXNPCDIMSA-O
MW721.88 g/mol
LogP-0.23
Rot. Bonds20

About [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 90655582) has the molecular formula C37H53N8O7+ and a molecular weight of 721.88 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID90655582
Molecular FormulaC37H53N8O7+
Molecular Weight721.88 g/mol
Exact Mass721.40
IUPAC Name[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C37H52N8O7/c1-23(40-36(51)30(41-24(2)47)19-25-13-7-6-8-14-25)34(49)43-31(20-26-21-39-28-16-10-9-15-27(26)28)37(52)42-29(17-11-12-18-45(3,4)5)35(50)44-32(22-46)33(38)48/h6-10,13-16,21,23,29-32,39,46H,11-12,17-20,22H2,1-5H3,(H6-,38,40,41,42,43,44,47,48,49,50,51,52)/p+1/t23-,29-,30-,31-,32-/m0/s1
InChIKeyJPNFWSQNSFATQP-SXNPCDIMSA-O
XLogP-0.23
TPSA224.61 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.88
LogP ≤ 5-0.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 90655582) is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is JPNFWSQNSFATQP-SXNPCDIMSA-O. The full InChI is InChI=1S/C37H52N8O7/c1-23(40-36(51)30(41-24(2)47)19-25-13-7-6-8-14-25)34(49)43-31(20-26-21-39-28-16-10-9-15-27(26)28)37(52)42-29(17-11-12-18-45(3,4)5)35(50)44-32(22-46)33(38)48/h6-10,13-16,21,23,29-32,39,46H,11-12,17-20,22H2,1-5H3,(H6-,38,40,41,42,43,44,47,48,49,50,51,52)/p+1/t23-,29-,30-,31-,32-/m0/s1.
What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 721.88 g/mol, XLogP of -0.23, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 90655582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).