(2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

C40H62N6O6S — CID 143353428

IUPAC(2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
SMILESC=C1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)CC2C=CC=CC2)C(C)(C)C)C(C)(C)C)[C@H](C(=O)NC(CCSC2CCC2)C(=O)C(N)=O)[C@H]1C=C(C)C
InChIInChI=1S/C40H62N6O6S/c1-24(2)21-28-25(3)22-46(30(28)35(49)42-29(31(47)34(41)48)19-20-53-27-17-14-18-27)37(51)33(40(7,8)9)44-38(52)43-32(39(4,5)6)36(50)45(10)23-26-15-12-11-13-16-26/h11-13,15,21,26-30,32-33H,3,14,16-20,22-23H2,1-2,4-10H3,(H2,41,48)(H,42,49)(H2,43,44,52)/t26?,28-,29?,30-,32+,33+/m0/s1
InChIKeyIZJJTPJRMPZMSK-QAEPEMRDSA-N
MW755.04 g/mol
LogP4.27
Rot. Bonds15

About (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

(2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 143353428) has the molecular formula C40H62N6O6S and a molecular weight of 755.04 g/mol. Its IUPAC name is (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
PubChem CID143353428
Molecular FormulaC40H62N6O6S
Molecular Weight755.04 g/mol
Exact Mass754.45
IUPAC Name(2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
SMILESC=C1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)CC2C=CC=CC2)C(C)(C)C)C(C)(C)C)[C@H](C(=O)NC(CCSC2CCC2)C(=O)C(N)=O)[C@H]1C=C(C)C
InChIInChI=1S/C40H62N6O6S/c1-24(2)21-28-25(3)22-46(30(28)35(49)42-29(31(47)34(41)48)19-20-53-27-17-14-18-27)37(51)33(40(7,8)9)44-38(52)43-32(39(4,5)6)36(50)45(10)23-26-15-12-11-13-16-26/h11-13,15,21,26-30,32-33H,3,14,16-20,22-23H2,1-2,4-10H3,(H2,41,48)(H,42,49)(H2,43,44,52)/t26?,28-,29?,30-,32+,33+/m0/s1
InChIKeyIZJJTPJRMPZMSK-QAEPEMRDSA-N
XLogP4.27
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.04
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (CID 143353428) is (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is C=C1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)CC2C=CC=CC2)C(C)(C)C)C(C)(C)C)[C@H](C(=O)NC(CCSC2CCC2)C(=O)C(N)=O)[C@H]1C=C(C)C.
What is the InChIKey of (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?
The InChIKey is IZJJTPJRMPZMSK-QAEPEMRDSA-N. The full InChI is InChI=1S/C40H62N6O6S/c1-24(2)21-28-25(3)22-46(30(28)35(49)42-29(31(47)34(41)48)19-20-53-27-17-14-18-27)37(51)33(40(7,8)9)44-38(52)43-32(39(4,5)6)36(50)45(10)23-26-15-12-11-13-16-26/h11-13,15,21,26-30,32-33H,3,14,16-20,22-23H2,1-2,4-10H3,(H2,41,48)(H,42,49)(H2,43,44,52)/t26?,28-,29?,30-,32+,33+/m0/s1.
What are the key properties of (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 755.04 g/mol, XLogP of 4.27, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1-amino-5-cyclobutylsulfanyl-1,2-dioxopentan-3-yl)-1-[(2S)-2-[[(2S)-1-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylidene-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).