5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

C35H48ClN7O8 — CID 166680518

IUPAC5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
SMILESNC(=O)NCCCC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CC1CCCCC1)NC(=O)C(CCC(=O)O)NC(=O)CCl)C(N)=O
InChIInChI=1S/C35H48ClN7O8/c36-20-29(44)40-26(14-15-30(45)46)32(48)42-27(18-21-7-2-1-3-8-21)34(50)43-28(19-22-12-13-23-9-4-5-10-24(23)17-22)33(49)41-25(31(37)47)11-6-16-39-35(38)51/h4-5,9-10,12-13,17,21,25-28H,1-3,6-8,11,14-16,18-20H2,(H2,37,47)(H,40,44)(H,41,49)(H,42,48)(H,43,50)(H,45,46)(H3,38,39,51)
InChIKeyMTMRWRWTWVBXCL-UHFFFAOYSA-N
MW730.26 g/mol
LogP1.33
Rot. Bonds20

About 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (PubChem CID 166680518) has the molecular formula C35H48ClN7O8 and a molecular weight of 730.26 g/mol. Its IUPAC name is 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
PubChem CID166680518
Molecular FormulaC35H48ClN7O8
Molecular Weight730.26 g/mol
Exact Mass729.33
IUPAC Name5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
SMILESNC(=O)NCCCC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CC1CCCCC1)NC(=O)C(CCC(=O)O)NC(=O)CCl)C(N)=O
InChIInChI=1S/C35H48ClN7O8/c36-20-29(44)40-26(14-15-30(45)46)32(48)42-27(18-21-7-2-1-3-8-21)34(50)43-28(19-22-12-13-23-9-4-5-10-24(23)17-22)33(49)41-25(31(37)47)11-6-16-39-35(38)51/h4-5,9-10,12-13,17,21,25-28H,1-3,6-8,11,14-16,18-20H2,(H2,37,47)(H,40,44)(H,41,49)(H,42,48)(H,43,50)(H,45,46)(H3,38,39,51)
InChIKeyMTMRWRWTWVBXCL-UHFFFAOYSA-N
XLogP1.33
TPSA251.91 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.26
LogP ≤ 51.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (CID 166680518) is 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is NC(=O)NCCCC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CC1CCCCC1)NC(=O)C(CCC(=O)O)NC(=O)CCl)C(N)=O.
What is the InChIKey of 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?
The InChIKey is MTMRWRWTWVBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN7O8/c36-20-29(44)40-26(14-15-30(45)46)32(48)42-27(18-21-7-2-1-3-8-21)34(50)43-28(19-22-12-13-23-9-4-5-10-24(23)17-22)33(49)41-25(31(37)47)11-6-16-39-35(38)51/h4-5,9-10,12-13,17,21,25-28H,1-3,6-8,11,14-16,18-20H2,(H2,37,47)(H,40,44)(H,41,49)(H,42,48)(H,43,50)(H,45,46)(H3,38,39,51).
What are the key properties of 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?
5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid has a molecular weight of 730.26 g/mol, XLogP of 1.33, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 166680518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).