(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

C28H53N7O6 — CID 154573652

IUPAC(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC
InChIInChI=1S/C28H53N7O6/c1-7-17(5)23(27(40)32-19(15-36)13-16(3)4)35-28(41)24(18(6)8-2)34-26(39)21(14-22(31)37)33-25(38)20(30)11-9-10-12-29/h15-21,23-24H,7-14,29-30H2,1-6H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t17-,18-,19-,20-,21-,23-,24-/m0/s1
InChIKeyKJPDAQLWOLRYHD-DJKVCXMVSA-N
MW583.78 g/mol
LogP-0.41
Rot. Bonds21

About (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide (PubChem CID 154573652) has the molecular formula C28H53N7O6 and a molecular weight of 583.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
PubChem CID154573652
Molecular FormulaC28H53N7O6
Molecular Weight583.78 g/mol
Exact Mass583.41
IUPAC Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC
InChIInChI=1S/C28H53N7O6/c1-7-17(5)23(27(40)32-19(15-36)13-16(3)4)35-28(41)24(18(6)8-2)34-26(39)21(14-22(31)37)33-25(38)20(30)11-9-10-12-29/h15-21,23-24H,7-14,29-30H2,1-6H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t17-,18-,19-,20-,21-,23-,24-/m0/s1
InChIKeyKJPDAQLWOLRYHD-DJKVCXMVSA-N
XLogP-0.41
TPSA228.60 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 5-0.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide (CID 154573652) is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
The InChIKey is KJPDAQLWOLRYHD-DJKVCXMVSA-N. The full InChI is InChI=1S/C28H53N7O6/c1-7-17(5)23(27(40)32-19(15-36)13-16(3)4)35-28(41)24(18(6)8-2)34-26(39)21(14-22(31)37)33-25(38)20(30)11-9-10-12-29/h15-21,23-24H,7-14,29-30H2,1-6H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t17-,18-,19-,20-,21-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide has a molecular weight of 583.78 g/mol, XLogP of -0.41, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-N-[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 154573652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).