(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H57N7O7S — CID 25190672

IUPAC(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H57N7O7S/c1-11-14-21(25(41)28(43)34-15-12-2)36-27(42)24-23-20(33(23,9)10)18-40(24)29(44)26(32(6,7)8)38-30(45)37-22(31(3,4)5)19-39-17-13-16-35-48(39,46)47/h12,20-24,26,35H,2,11,13-19H2,1,3-10H3,(H,34,43)(H,36,42)(H2,37,38,45)/t20-,21?,22+,23-,24-,26+/m0/s1
InChIKeyFWFLZOVWEPPFCM-AIXDREQRSA-N
MW695.93 g/mol
LogP1.29
Rot. Bonds13

About (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25190672) has the molecular formula C33H57N7O7S and a molecular weight of 695.93 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25190672
Molecular FormulaC33H57N7O7S
Molecular Weight695.93 g/mol
Exact Mass695.40
IUPAC Name(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C33H57N7O7S/c1-11-14-21(25(41)28(43)34-15-12-2)36-27(42)24-23-20(33(23,9)10)18-40(24)29(44)26(32(6,7)8)38-30(45)37-22(31(3,4)5)19-39-17-13-16-35-48(39,46)47/h12,20-24,26,35H,2,11,13-19H2,1,3-10H3,(H,34,43)(H,36,42)(H2,37,38,45)/t20-,21?,22+,23-,24-,26+/m0/s1
InChIKeyFWFLZOVWEPPFCM-AIXDREQRSA-N
XLogP1.29
TPSA186.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.93
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25190672) is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is FWFLZOVWEPPFCM-AIXDREQRSA-N. The full InChI is InChI=1S/C33H57N7O7S/c1-11-14-21(25(41)28(43)34-15-12-2)36-27(42)24-23-20(33(23,9)10)18-40(24)29(44)26(32(6,7)8)38-30(45)37-22(31(3,4)5)19-39-17-13-16-35-48(39,46)47/h12,20-24,26,35H,2,11,13-19H2,1,3-10H3,(H,34,43)(H,36,42)(H2,37,38,45)/t20-,21?,22+,23-,24-,26+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 695.93 g/mol, XLogP of 1.29, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25190672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).