(1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide

C24H41N3O4 — CID 70315582

IUPAC(1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCC(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C24H41N3O4/c1-6-8-12-18(20(29)23(31)26-15-7-2)27-22(30)17-11-9-10-16(13-14-17)19(28)21(25)24(3,4)5/h7,16-18,21H,2,6,8-15,25H2,1,3-5H3,(H,26,31)(H,27,30)/t16?,17-,18?,21-/m1/s1
InChIKeyRZSXCYGRQICHPA-ZTNRTKLDSA-N
MW435.61 g/mol
LogP2.67
Rot. Bonds11

About (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide

(1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide (PubChem CID 70315582) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name(1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide
PubChem CID70315582
Molecular FormulaC24H41N3O4
Molecular Weight435.61 g/mol
Exact Mass435.31
IUPAC Name(1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCC(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C24H41N3O4/c1-6-8-12-18(20(29)23(31)26-15-7-2)27-22(30)17-11-9-10-16(13-14-17)19(28)21(25)24(3,4)5/h7,16-18,21H,2,6,8-15,25H2,1,3-5H3,(H,26,31)(H,27,30)/t16?,17-,18?,21-/m1/s1
InChIKeyRZSXCYGRQICHPA-ZTNRTKLDSA-N
XLogP2.67
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide?
The IUPAC name of (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide (CID 70315582) is (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide.
What is the SMILES notation for (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide?
The canonical SMILES for (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCC(C(=O)[C@@H](N)C(C)(C)C)CC1.
What is the InChIKey of (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide?
The InChIKey is RZSXCYGRQICHPA-ZTNRTKLDSA-N. The full InChI is InChI=1S/C24H41N3O4/c1-6-8-12-18(20(29)23(31)26-15-7-2)27-22(30)17-11-9-10-16(13-14-17)19(28)21(25)24(3,4)5/h7,16-18,21H,2,6,8-15,25H2,1,3-5H3,(H,26,31)(H,27,30)/t16?,17-,18?,21-/m1/s1.
What are the key properties of (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide?
(1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]cycloheptane-1-carboxamide is sourced from PubChem (CID 70315582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).