[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate

C44H66N6O9 — CID 10123484

IUPAC[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)OC(=O)Cc1ccc(CN2CCOCC2)cc1)C(C)C
InChIInChI=1S/C44H66N6O9/c1-30(2)39(46-43(54)56-5)41(52)45-36(25-32-13-9-7-10-14-32)37(59-38(51)26-33-17-19-35(20-18-33)27-49-21-23-58-24-22-49)29-50(28-34-15-11-8-12-16-34)48-42(53)40(31(3)4)47-44(55)57-6/h7,9-10,13-14,17-20,30-31,34,36-37,39-40H,8,11-12,15-16,21-29H2,1-6H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)
InChIKeyPSGRPAWSQTXGGT-UHFFFAOYSA-N
MW823.04 g/mol
LogP4.38
Rot. Bonds20

About [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate

[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate (PubChem CID 10123484) has the molecular formula C44H66N6O9 and a molecular weight of 823.04 g/mol. Its IUPAC name is [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate.

Molecular Properties

Compound Name[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate
PubChem CID10123484
Molecular FormulaC44H66N6O9
Molecular Weight823.04 g/mol
Exact Mass822.49
IUPAC Name[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)OC(=O)Cc1ccc(CN2CCOCC2)cc1)C(C)C
InChIInChI=1S/C44H66N6O9/c1-30(2)39(46-43(54)56-5)41(52)45-36(25-32-13-9-7-10-14-32)37(59-38(51)26-33-17-19-35(20-18-33)27-49-21-23-58-24-22-49)29-50(28-34-15-11-8-12-16-34)48-42(53)40(31(3)4)47-44(55)57-6/h7,9-10,13-14,17-20,30-31,34,36-37,39-40H,8,11-12,15-16,21-29H2,1-6H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)
InChIKeyPSGRPAWSQTXGGT-UHFFFAOYSA-N
XLogP4.38
TPSA176.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate?
The IUPAC name of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate (CID 10123484) is [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate.
What is the SMILES notation for [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate?
The canonical SMILES for [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate is COC(=O)NC(C(=O)NC(Cc1ccccc1)C(CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)OC(=O)Cc1ccc(CN2CCOCC2)cc1)C(C)C.
What is the InChIKey of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate?
The InChIKey is PSGRPAWSQTXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N6O9/c1-30(2)39(46-43(54)56-5)41(52)45-36(25-32-13-9-7-10-14-32)37(59-38(51)26-33-17-19-35(20-18-33)27-49-21-23-58-24-22-49)29-50(28-34-15-11-8-12-16-34)48-42(53)40(31(3)4)47-44(55)57-6/h7,9-10,13-14,17-20,30-31,34,36-37,39-40H,8,11-12,15-16,21-29H2,1-6H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53).
What are the key properties of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate?
[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate has a molecular weight of 823.04 g/mol, XLogP of 4.38, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate is sourced from PubChem (CID 10123484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).