(2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C27H46N6O6 — CID 70320272

IUPAC(2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=CCN(C)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C27H46N6O6/c1-10-12-32(9)24(37)19(16(4)5)30-26(39)31-21(27(6,7)8)25(38)33-13-11-17(15(2)3)20(33)23(36)29-14-18(34)22(28)35/h10,15-17,19-21H,1,11-14H2,2-9H3,(H2,28,35)(H,29,36)(H2,30,31,39)/t17-,19+,20+,21-/m1/s1
InChIKeyKONKTCSTQLGXFI-BVOGOJNSSA-N
MW550.70 g/mol
LogP0.41
Rot. Bonds12

About (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 70320272) has the molecular formula C27H46N6O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID70320272
Molecular FormulaC27H46N6O6
Molecular Weight550.70 g/mol
Exact Mass550.35
IUPAC Name(2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=CCN(C)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C27H46N6O6/c1-10-12-32(9)24(37)19(16(4)5)30-26(39)31-21(27(6,7)8)25(38)33-13-11-17(15(2)3)20(33)23(36)29-14-18(34)22(28)35/h10,15-17,19-21H,1,11-14H2,2-9H3,(H2,28,35)(H,29,36)(H2,30,31,39)/t17-,19+,20+,21-/m1/s1
InChIKeyKONKTCSTQLGXFI-BVOGOJNSSA-N
XLogP0.41
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 70320272) is (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCN(C)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)C.
What is the InChIKey of (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is KONKTCSTQLGXFI-BVOGOJNSSA-N. The full InChI is InChI=1S/C27H46N6O6/c1-10-12-32(9)24(37)19(16(4)5)30-26(39)31-21(27(6,7)8)25(38)33-13-11-17(15(2)3)20(33)23(36)29-14-18(34)22(28)35/h10,15-17,19-21H,1,11-14H2,2-9H3,(H2,28,35)(H,29,36)(H2,30,31,39)/t17-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 0.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70320272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).