2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid

C25H40N4O6 — CID 70185311

IUPAC2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)CCCCC(=O)[C@H]([C@H](O)c1ccccc1)[C@@H](N)N1CCOCC1)C(=O)O
InChIInChI=1S/C25H40N4O6/c26-19(25(33)34)10-6-7-13-28-21(31)12-5-4-11-20(30)22(23(32)18-8-2-1-3-9-18)24(27)29-14-16-35-17-15-29/h1-3,8-9,19,22-24,32H,4-7,10-17,26-27H2,(H,28,31)(H,33,34)/t19?,22-,23-,24+/m1/s1
InChIKeyIKILIUOFZXJHAM-CTZQHGRUSA-N
MW492.62 g/mol
LogP0.78
Rot. Bonds16

About 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid

2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid (PubChem CID 70185311) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid
PubChem CID70185311
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Name2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)CCCCC(=O)[C@H]([C@H](O)c1ccccc1)[C@@H](N)N1CCOCC1)C(=O)O
InChIInChI=1S/C25H40N4O6/c26-19(25(33)34)10-6-7-13-28-21(31)12-5-4-11-20(30)22(23(32)18-8-2-1-3-9-18)24(27)29-14-16-35-17-15-29/h1-3,8-9,19,22-24,32H,4-7,10-17,26-27H2,(H,28,31)(H,33,34)/t19?,22-,23-,24+/m1/s1
InChIKeyIKILIUOFZXJHAM-CTZQHGRUSA-N
XLogP0.78
TPSA168.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid (CID 70185311) is 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid is NC(CCCCNC(=O)CCCCC(=O)[C@H]([C@H](O)c1ccccc1)[C@@H](N)N1CCOCC1)C(=O)O.
What is the InChIKey of 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid?
The InChIKey is IKILIUOFZXJHAM-CTZQHGRUSA-N. The full InChI is InChI=1S/C25H40N4O6/c26-19(25(33)34)10-6-7-13-28-21(31)12-5-4-11-20(30)22(23(32)18-8-2-1-3-9-18)24(27)29-14-16-35-17-15-29/h1-3,8-9,19,22-24,32H,4-7,10-17,26-27H2,(H,28,31)(H,33,34)/t19?,22-,23-,24+/m1/s1.
What are the key properties of 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid?
2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid has a molecular weight of 492.62 g/mol, XLogP of 0.78, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(7S,8S)-7-[(S)-amino(morpholin-4-yl)methyl]-8-hydroxy-6-oxo-8-phenyloctanoyl]amino]hexanoic acid is sourced from PubChem (CID 70185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).