(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C33H55F3N6O6 — CID 143102095

IUPAC(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H55F3N6O6/c1-12-16-37-27(45)23(43)21(13-15-33(34,35)36)39-26(44)22-20(18(2)3)14-17-42(22)29(47)25(32(9,10)11)41-30(48)40-24(31(6,7)8)28(46)38-19(4)5/h12,18-22,24-25H,1,13-17H2,2-11H3,(H,37,45)(H,38,46)(H,39,44)(H2,40,41,48)/t20-,21?,22+,24-,25-/m1/s1
InChIKeyRSADVHJAQZZHHL-UEGYXYFNSA-N
MW688.83 g/mol
LogP3.21
Rot. Bonds14

About (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143102095) has the molecular formula C33H55F3N6O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID143102095
Molecular FormulaC33H55F3N6O6
Molecular Weight688.83 g/mol
Exact Mass688.41
IUPAC Name(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H55F3N6O6/c1-12-16-37-27(45)23(43)21(13-15-33(34,35)36)39-26(44)22-20(18(2)3)14-17-42(22)29(47)25(32(9,10)11)41-30(48)40-24(31(6,7)8)28(46)38-19(4)5/h12,18-22,24-25H,1,13-17H2,2-11H3,(H,37,45)(H,38,46)(H,39,44)(H2,40,41,48)/t20-,21?,22+,24-,25-/m1/s1
InChIKeyRSADVHJAQZZHHL-UEGYXYFNSA-N
XLogP3.21
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 53.21
H-Bond Donors ≤ 55
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)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 143102095) is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is RSADVHJAQZZHHL-UEGYXYFNSA-N. The full InChI is InChI=1S/C33H55F3N6O6/c1-12-16-37-27(45)23(43)21(13-15-33(34,35)36)39-26(44)22-20(18(2)3)14-17-42(22)29(47)25(32(9,10)11)41-30(48)40-24(31(6,7)8)28(46)38-19(4)5/h12,18-22,24-25H,1,13-17H2,2-11H3,(H,37,45)(H,38,46)(H,39,44)(H2,40,41,48)/t20-,21?,22+,24-,25-/m1/s1.
What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 3.21, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).