tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

C48H63N9O12 — CID 170293466

IUPACtert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(C(OC(=O)O[C@@H]3CC(C(=O)N[C@@H](C)c4ccc(C#N)cc4)N(C(=O)OC(C)(C)C)C3)C(=O)N3CCN(C)CC3)cc2)CCC1
InChIInChI=1S/C48H63N9O12/c1-7-26-66-43(62)48(19-9-20-48)42(61)54-36(10-8-21-51-44(50)63)39(58)53-34-17-15-33(16-18-34)38(41(60)56-24-22-55(6)23-25-56)68-46(65)67-35-27-37(57(29-35)45(64)69-47(3,4)5)40(59)52-30(2)32-13-11-31(28-49)12-14-32/h7,11-18,30,35-38H,1,8-10,19-27,29H2,2-6H3,(H,52,59)(H,53,58)(H,54,61)(H3,50,51,63)/t30-,35+,36?,37?,38?/m0/s1
InChIKeyXSMCEPYBMAGGMM-KGTRHKPESA-N
MW958.08 g/mol
LogP3.55
Rot. Bonds18

About tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 170293466) has the molecular formula C48H63N9O12 and a molecular weight of 958.08 g/mol. Its IUPAC name is tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID170293466
Molecular FormulaC48H63N9O12
Molecular Weight958.08 g/mol
Exact Mass957.46
IUPAC Nametert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(C(OC(=O)O[C@@H]3CC(C(=O)N[C@@H](C)c4ccc(C#N)cc4)N(C(=O)OC(C)(C)C)C3)C(=O)N3CCN(C)CC3)cc2)CCC1
InChIInChI=1S/C48H63N9O12/c1-7-26-66-43(62)48(19-9-20-48)42(61)54-36(10-8-21-51-44(50)63)39(58)53-34-17-15-33(16-18-34)38(41(60)56-24-22-55(6)23-25-56)68-46(65)67-35-27-37(57(29-35)45(64)69-47(3,4)5)40(59)52-30(2)32-13-11-31(28-49)12-14-32/h7,11-18,30,35-38H,1,8-10,19-27,29H2,2-6H3,(H,52,59)(H,53,58)(H,54,61)(H3,50,51,63)/t30-,35+,36?,37?,38?/m0/s1
InChIKeyXSMCEPYBMAGGMM-KGTRHKPESA-N
XLogP3.55
TPSA281.13 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.08
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 170293466) is tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is C=CCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(C(OC(=O)O[C@@H]3CC(C(=O)N[C@@H](C)c4ccc(C#N)cc4)N(C(=O)OC(C)(C)C)C3)C(=O)N3CCN(C)CC3)cc2)CCC1.
What is the InChIKey of tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XSMCEPYBMAGGMM-KGTRHKPESA-N. The full InChI is InChI=1S/C48H63N9O12/c1-7-26-66-43(62)48(19-9-20-48)42(61)54-36(10-8-21-51-44(50)63)39(58)53-34-17-15-33(16-18-34)38(41(60)56-24-22-55(6)23-25-56)68-46(65)67-35-27-37(57(29-35)45(64)69-47(3,4)5)40(59)52-30(2)32-13-11-31(28-49)12-14-32/h7,11-18,30,35-38H,1,8-10,19-27,29H2,2-6H3,(H,52,59)(H,53,58)(H,54,61)(H3,50,51,63)/t30-,35+,36?,37?,38?/m0/s1.
What are the key properties of tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 958.08 g/mol, XLogP of 3.55, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170293466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).