(2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide

C26H41N7O6 — CID 56849969

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C26H41N7O6/c1-15(2)23(33-25(38)21(11-22(27)36)30-16(3)35)26(39)32-20(9-17-7-5-4-6-8-17)24(37)31-19(13-34)10-18-12-28-14-29-18/h12-15,17,19-21,23H,4-11H2,1-3H3,(H2,27,36)(H,28,29)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/t19-,20-,21-,23-/m0/s1
InChIKeyIZLTWXWHYSLFEE-FKEBYFGASA-N
MW547.66 g/mol
LogP-0.39
Rot. Bonds15

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide (PubChem CID 56849969) has the molecular formula C26H41N7O6 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide
PubChem CID56849969
Molecular FormulaC26H41N7O6
Molecular Weight547.66 g/mol
Exact Mass547.31
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C26H41N7O6/c1-15(2)23(33-25(38)21(11-22(27)36)30-16(3)35)26(39)32-20(9-17-7-5-4-6-8-17)24(37)31-19(13-34)10-18-12-28-14-29-18/h12-15,17,19-21,23H,4-11H2,1-3H3,(H2,27,36)(H,28,29)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/t19-,20-,21-,23-/m0/s1
InChIKeyIZLTWXWHYSLFEE-FKEBYFGASA-N
XLogP-0.39
TPSA205.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide (CID 56849969) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide is CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide?
The InChIKey is IZLTWXWHYSLFEE-FKEBYFGASA-N. The full InChI is InChI=1S/C26H41N7O6/c1-15(2)23(33-25(38)21(11-22(27)36)30-16(3)35)26(39)32-20(9-17-7-5-4-6-8-17)24(37)31-19(13-34)10-18-12-28-14-29-18/h12-15,17,19-21,23H,4-11H2,1-3H3,(H2,27,36)(H,28,29)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/t19-,20-,21-,23-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 547.66 g/mol, XLogP of -0.39, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 56849969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).