(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide

C24H44N10O4 — CID 132577374

IUPAC(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCCN=[N+]=[N-])C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)CCCN=[N+]=[N-])C(C)C
InChIInChI=1S/C24H44N10O4/c1-17(2)21(31-19(35)11-9-15-29-33-25)23(37)27-13-7-5-6-8-14-28-24(38)22(18(3)4)32-20(36)12-10-16-30-34-26/h17-18,21-22H,5-16H2,1-4H3,(H,27,37)(H,28,38)(H,31,35)(H,32,36)/t21-,22-/m0/s1
InChIKeyZVJHAIXPHQQQAZ-VXKWHMMOSA-N
MW536.68 g/mol
LogP3.24
Rot. Bonds21

About (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide

(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide (PubChem CID 132577374) has the molecular formula C24H44N10O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
PubChem CID132577374
Molecular FormulaC24H44N10O4
Molecular Weight536.68 g/mol
Exact Mass536.35
IUPAC Name(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCCN=[N+]=[N-])C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)CCCN=[N+]=[N-])C(C)C
InChIInChI=1S/C24H44N10O4/c1-17(2)21(31-19(35)11-9-15-29-33-25)23(37)27-13-7-5-6-8-14-28-24(38)22(18(3)4)32-20(36)12-10-16-30-34-26/h17-18,21-22H,5-16H2,1-4H3,(H,27,37)(H,28,38)(H,31,35)(H,32,36)/t21-,22-/m0/s1
InChIKeyZVJHAIXPHQQQAZ-VXKWHMMOSA-N
XLogP3.24
TPSA213.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-azido-N-propan-2-ylhexanamide
CID 151413918
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
(2S)-2-(4-azidobutanoylamino)propanoic acid
CID 168749789
N-(3-azidopropyl)-2-methylpropanamide
CID 61343977
1-(4-azidobutyl)-3-propan-2-ylurea
CID 106386969
N-(4-azidobutyl)heptanamide
CID 106386394
4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 140567814
N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356814
N-(4-azidobutyl)-3-methylbutanamide
CID 106386682
N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 102302103
(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
CID 101122501
N-(4-azidobutyl)hexanamide
CID 106386708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide (CID 132577374) is (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCCN=[N+]=[N-])C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)CCCN=[N+]=[N-])C(C)C.
What is the InChIKey of (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide?
The InChIKey is ZVJHAIXPHQQQAZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H44N10O4/c1-17(2)21(31-19(35)11-9-15-29-33-25)23(37)27-13-7-5-6-8-14-28-24(38)22(18(3)4)32-20(36)12-10-16-30-34-26/h17-18,21-22H,5-16H2,1-4H3,(H,27,37)(H,28,38)(H,31,35)(H,32,36)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide?
(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide has a molecular weight of 536.68 g/mol, XLogP of 3.24, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide is sourced from PubChem (CID 132577374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).