(3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide

C30H45N3O4 — CID 6539259

IUPAC(3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIInChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
InChIKeyYHTKRGDAFFBWEU-BGRUSPQTSA-N
MW511.71 g/mol
LogP4.11
Rot. Bonds15

About (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide

(3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide (PubChem CID 6539259) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide.

Molecular Properties

Compound Name(3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide
PubChem CID6539259
Molecular FormulaC30H45N3O4
Molecular Weight511.71 g/mol
Exact Mass511.34
IUPAC Name(3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide
SMILESCCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIInChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
InChIKeyYHTKRGDAFFBWEU-BGRUSPQTSA-N
XLogP4.11
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide?
The IUPAC name of (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide (CID 6539259) is (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide.
What is the SMILES notation for (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide?
The canonical SMILES for (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide is CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC.
What is the InChIKey of (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide?
The InChIKey is YHTKRGDAFFBWEU-BGRUSPQTSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1.
What are the key properties of (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide?
(3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide has a molecular weight of 511.71 g/mol, XLogP of 4.11, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide is sourced from PubChem (CID 6539259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).