(2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide

C26H47N7O7 — CID 56664966

IUPAC(2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCCC(N)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C26H47N7O7/c1-17(34)29-15-9-7-11-20(24(28)38)32-26(40)22(12-5-4-6-14-23(27)37)33-25(39)21(31-19(3)36)13-8-10-16-30-18(2)35/h20-22H,4-16H2,1-3H3,(H2,27,37)(H2,28,38)(H,29,34)(H,30,35)(H,31,36)(H,32,40)(H,33,39)/t20-,21-,22-/m0/s1
InChIKeyLDEKRXSQAZNKHV-FKBYEOEOSA-N
MW569.70 g/mol
LogP-1.01
Rot. Bonds22

About (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide

(2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide (PubChem CID 56664966) has the molecular formula C26H47N7O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide
PubChem CID56664966
Molecular FormulaC26H47N7O7
Molecular Weight569.70 g/mol
Exact Mass569.35
IUPAC Name(2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCCC(N)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C26H47N7O7/c1-17(34)29-15-9-7-11-20(24(28)38)32-26(40)22(12-5-4-6-14-23(27)37)33-25(39)21(31-19(3)36)13-8-10-16-30-18(2)35/h20-22H,4-16H2,1-3H3,(H2,27,37)(H2,28,38)(H,29,34)(H,30,35)(H,31,36)(H,32,40)(H,33,39)/t20-,21-,22-/m0/s1
InChIKeyLDEKRXSQAZNKHV-FKBYEOEOSA-N
XLogP-1.01
TPSA231.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 5-1.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide?
The IUPAC name of (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide (CID 56664966) is (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide.
What is the SMILES notation for (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide?
The canonical SMILES for (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCCC(N)=O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide?
The InChIKey is LDEKRXSQAZNKHV-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H47N7O7/c1-17(34)29-15-9-7-11-20(24(28)38)32-26(40)22(12-5-4-6-14-23(27)37)33-25(39)21(31-19(3)36)13-8-10-16-30-18(2)35/h20-22H,4-16H2,1-3H3,(H2,27,37)(H2,28,38)(H,29,34)(H,30,35)(H,31,36)(H,32,40)(H,33,39)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide?
(2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide has a molecular weight of 569.70 g/mol, XLogP of -1.01, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]-2-[[(2S)-2,6-diacetamidohexanoyl]amino]octanediamide is sourced from PubChem (CID 56664966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).