(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H52N6O5S — CID 58845590

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cc1nccs1)C(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H52N6O5S/c1-10-12-13-21(26(40)29(42)35-14-11-2)36-28(41)25-24-20(33(24,8)9)18-39(25)30(43)27(32(5,6)7)38-31(44)37-22(19(3)4)17-23-34-15-16-45-23/h11,15-16,19-22,24-25,27H,2,10,12-14,17-18H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,44)/t20-,21?,22+,24-,25-,27+/m0/s1
InChIKeyQHPSAQDYGZRICT-UUBXKVNUSA-N
MW644.88 g/mol
LogP3.45
Rot. Bonds15

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845590) has the molecular formula C33H52N6O5S and a molecular weight of 644.88 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58845590
Molecular FormulaC33H52N6O5S
Molecular Weight644.88 g/mol
Exact Mass644.37
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cc1nccs1)C(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H52N6O5S/c1-10-12-13-21(26(40)29(42)35-14-11-2)36-28(41)25-24-20(33(24,8)9)18-39(25)30(43)27(32(5,6)7)38-31(44)37-22(19(3)4)17-23-34-15-16-45-23/h11,15-16,19-22,24-25,27H,2,10,12-14,17-18H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,44)/t20-,21?,22+,24-,25-,27+/m0/s1
InChIKeyQHPSAQDYGZRICT-UUBXKVNUSA-N
XLogP3.45
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.88
LogP ≤ 53.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845590) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cc1nccs1)C(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QHPSAQDYGZRICT-UUBXKVNUSA-N. The full InChI is InChI=1S/C33H52N6O5S/c1-10-12-13-21(26(40)29(42)35-14-11-2)36-28(41)25-24-20(33(24,8)9)18-39(25)30(43)27(32(5,6)7)38-31(44)37-22(19(3)4)17-23-34-15-16-45-23/h11,15-16,19-22,24-25,27H,2,10,12-14,17-18H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,44)/t20-,21?,22+,24-,25-,27+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 644.88 g/mol, XLogP of 3.45, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).