1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine

C118H159FN18O29 — CID 157273394

About 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine

1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine (PubChem CID 157273394) has the molecular formula C118H159FN18O29 and a molecular weight of 2312.66 g/mol. Its IUPAC name is 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine.

Molecular Properties

• Compound Name: 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine
• PubChem CID: 157273394
• Molecular Formula: C118H159FN18O29
• Molecular Weight: 2312.66 g/mol
• Exact Mass: 2311.15
• IUPAC Name: 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine
• SMILES: CC(C)CC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CCC1.CC(C)N.CC(C)NC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C5(C(=O)CC(C)C)CCC5)cc4)CC3)cc21.NC(=O)NCCC[C@H](CC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C41H51FN6O9.C31H38N4O9.C23H34N4O5.C20H27N3O6.C3H9N/c1-4-46-23-30(38(53)54)36(51)29-21-31(42)33(22-32(29)46)47-15-17-48(18-16-47)40(56)57-24-26-8-10-28(11-9-26)45-37(52)27(7-5-14-44-39(43)55)20-35(50)41(12-6-13-41)34(49)19-25(2)3;1-20(2)17-26(36)31(14-4-15-31)27(37)18-22(5-3-16-33-29(32)39)28(38)34-23-8-6-21(7-9-23)19-43-30(40)44-25-12-10-24(11-13-25)35(41)42;1-15(2)26-21(31)23(10-4-11-23)19(29)13-17(5-3-12-25-22(24)32)20(30)27-18-8-6-16(14-28)7-9-18;21-19(29)22-10-1-3-14(11-16(25)20(18(27)28)8-2-9-20)17(26)23-15-6-4-13(12-24)5-7-15;1-3(2)4/h8-11,21-23,25,27H,4-7,12-20,24H2,1-3H3,(H,45,52)(H,53,54)(H3,43,44,55);6-13,20,22H,3-5,14-19H2,1-2H3,(H,34,38)(H3,32,33,39);6-9,15,17,28H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,30)(H3,24,25,32);4-7,14,24H,1-3,8-12H2,(H,23,26)(H,27,28)(H3,21,22,29);3H,4H2,1-2H3/t27-;22-;17-;14-;/m1111./s1
• InChIKey: AYUMIIDTLMTRAM-BAKHYZOQSA-N
• XLogP: 13.71
• TPSA: 742.93 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.66
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine?

The IUPAC name of 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine (CID 157273394) is 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine.

What is the SMILES notation for 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine?

The canonical SMILES for 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine is CC(C)CC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CCC1.CC(C)N.CC(C)NC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C5(C(=O)CC(C)C)CCC5)cc4)CC3)cc21.NC(=O)NCCC[C@H](CC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine?

The InChIKey is AYUMIIDTLMTRAM-BAKHYZOQSA-N. The full InChI is InChI=1S/C41H51FN6O9.C31H38N4O9.C23H34N4O5.C20H27N3O6.C3H9N/c1-4-46-23-30(38(53)54)36(51)29-21-31(42)33(22-32(29)46)47-15-17-48(18-16-47)40(56)57-24-26-8-10-28(11-9-26)45-37(52)27(7-5-14-44-39(43)55)20-35(50)41(12-6-13-41)34(49)19-25(2)3;1-20(2)17-26(36)31(14-4-15-31)27(37)18-22(5-3-16-33-29(32)39)28(38)34-23-8-6-21(7-9-23)19-43-30(40)44-25-12-10-24(11-13-25)35(41)42;1-15(2)26-21(31)23(10-4-11-23)19(29)13-17(5-3-12-25-22(24)32)20(30)27-18-8-6-16(14-28)7-9-18;21-19(29)22-10-1-3-14(11-16(25)20(18(27)28)8-2-9-20)17(26)23-15-6-4-13(12-24)5-7-15;1-3(2)4/h8-11,21-23,25,27H,4-7,12-20,24H2,1-3H3,(H,45,52)(H,53,54)(H3,43,44,55);6-13,20,22H,3-5,14-19H2,1-2H3,(H,34,38)(H3,32,33,39);6-9,15,17,28H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,30)(H3,24,25,32);4-7,14,24H,1-3,8-12H2,(H,23,26)(H,27,28)(H3,21,22,29);3H,4H2,1-2H3/t27-;22-;17-;14-;/m1111./s1.

What are the key properties of 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine?

1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine has a molecular weight of 2312.66 g/mol, XLogP of 13.71, 56 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]cyclobutane-1-carboxylic acid;1-[(3R)-6-(carbamoylamino)-3-[[4-(hydroxymethyl)phenyl]carbamoyl]hexanoyl]-N-propan-2-ylcyclobutane-1-carboxamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;[4-[[(2R)-5-(carbamoylamino)-2-[2-[1-(3-methylbutanoyl)cyclobutyl]-2-oxoethyl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propan-2-amine is sourced from PubChem (CID 157273394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).