N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide

C24H34IN3O4 — CID 89114276

IUPACN-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
SMILESCN1CCC[C@H](NC(=O)CC(C)(C)C)C(=O)N2C[C@@H](I)C[C@H]2COc2cccc(c2)C1=O
InChIInChI=1S/C24H34IN3O4/c1-24(2,3)13-21(29)26-20-9-6-10-27(4)22(30)16-7-5-8-19(11-16)32-15-18-12-17(25)14-28(18)23(20)31/h5,7-8,11,17-18,20H,6,9-10,12-15H2,1-4H3,(H,26,29)/t17-,18-,20-/m0/s1
InChIKeyJXHCDGIBXFVGEC-BJLQDIEVSA-N
MW555.46 g/mol
LogP3.26
Rot. Bonds2

About N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide

N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide (PubChem CID 89114276) has the molecular formula C24H34IN3O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
PubChem CID89114276
Molecular FormulaC24H34IN3O4
Molecular Weight555.46 g/mol
Exact Mass555.16
IUPAC NameN-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
SMILESCN1CCC[C@H](NC(=O)CC(C)(C)C)C(=O)N2C[C@@H](I)C[C@H]2COc2cccc(c2)C1=O
InChIInChI=1S/C24H34IN3O4/c1-24(2,3)13-21(29)26-20-9-6-10-27(4)22(30)16-7-5-8-19(11-16)32-15-18-12-17(25)14-28(18)23(20)31/h5,7-8,11,17-18,20H,6,9-10,12-15H2,1-4H3,(H,26,29)/t17-,18-,20-/m0/s1
InChIKeyJXHCDGIBXFVGEC-BJLQDIEVSA-N
XLogP3.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4S,6S,10S)-14-methyl-10-[(2-naphthalen-1-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-6-yl]-2-(4-phenylphenyl)acetamide
CID 50996683
N-[(10S,12S,16S)-16-(cyclopropylsulfonylamino)-20-methyl-15,21-dioxo-8-oxa-14,20-diazatetracyclo[20.3.1.02,7.010,14]hexacosa-1(26),2,4,6,22,24-hexaen-12-yl]-2-naphthalen-2-ylacetamide
CID 140666816
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
CID 140753565
N-[(4S,6S,10S)-6-[[3-(dimethylamino)phenyl]carbamoylamino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
CID 50997032
N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 70340142
(3R)-4,4,4-trifluoro-3-hydroxy-N-[(3S)-1-methyl-2-oxopiperidin-3-yl]butanamide
CID 171676562
3-hydroxy-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-phenylbutanamide
CID 110025482
2,2-dimethyl-4-oxo-4-[(2-oxo-1-phenylpiperidin-3-yl)amino]butanoic acid
CID 119133851
2-chloro-N-(1-methyl-2-oxopiperidin-3-yl)acetamide
CID 131107119
(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
CID 71744626
N-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 71839103
2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
CID 71744487

Frequently Asked Questions

What is the IUPAC name of N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide (CID 89114276) is N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide is CN1CCC[C@H](NC(=O)CC(C)(C)C)C(=O)N2C[C@@H](I)C[C@H]2COc2cccc(c2)C1=O.
What is the InChIKey of N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide?
The InChIKey is JXHCDGIBXFVGEC-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H34IN3O4/c1-24(2,3)13-21(29)26-20-9-6-10-27(4)22(30)16-7-5-8-19(11-16)32-15-18-12-17(25)14-28(18)23(20)31/h5,7-8,11,17-18,20H,6,9-10,12-15H2,1-4H3,(H,26,29)/t17-,18-,20-/m0/s1.
What are the key properties of N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide?
N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide has a molecular weight of 555.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 89114276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).