CID 142376189

C29H38N3O4S2 — CID 142376189

IUPAC—
SMILESCCN/C=C(\N)CC[C@@H](c1cc(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c(C)s1)C(C)(C)C(=O)C1=C[CH]1
InChIInChI=1S/C29H38N3O4S2/c1-6-31-16-23(30)13-14-24(29(4,5)28(33)21-11-12-21)26-15-22(20(3)37-26)18-32-17-19(2)36-25-9-7-8-10-27(25)38(32,34)35/h7-12,15-16,19,24,31H,6,13-14,17-18,30H2,1-5H3/b23-16-/t19-,24+/m1/s1
InChIKeySOYGVVASIZWWNX-ULCPDLLOSA-N
MW556.77 g/mol
LogP5.04
Rot. Bonds11

About CID 142376189

CID 142376189 (PubChem CID 142376189) has the molecular formula C29H38N3O4S2 and a molecular weight of 556.77 g/mol.

Molecular Properties

Compound NameCID 142376189
PubChem CID142376189
Molecular FormulaC29H38N3O4S2
Molecular Weight556.77 g/mol
Exact Mass556.23
IUPAC Name—
SMILESCCN/C=C(\N)CC[C@@H](c1cc(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c(C)s1)C(C)(C)C(=O)C1=C[CH]1
InChIInChI=1S/C29H38N3O4S2/c1-6-31-16-23(30)13-14-24(29(4,5)28(33)21-11-12-21)26-15-22(20(3)37-26)18-32-17-19(2)36-25-9-7-8-10-27(25)38(32,34)35/h7-12,15-16,19,24,31H,6,13-14,17-18,30H2,1-5H3/b23-16-/t19-,24+/m1/s1
InChIKeySOYGVVASIZWWNX-ULCPDLLOSA-N
XLogP5.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146408248
methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate
CID 122653191
methyl 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155571341
(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate
CID 118169980
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146233255
6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid
CID 123228559
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 118170539
benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate
CID 135143066
(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid
CID 146408251
methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
CID 135136813
3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 123358102

Frequently Asked Questions

What is the IUPAC name of CID 142376189?
The IUPAC name of CID 142376189 (CID 142376189) is not available.
What is the SMILES notation for CID 142376189?
The canonical SMILES for CID 142376189 is CCN/C=C(\N)CC[C@@H](c1cc(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c(C)s1)C(C)(C)C(=O)C1=C[CH]1.
What is the InChIKey of CID 142376189?
The InChIKey is SOYGVVASIZWWNX-ULCPDLLOSA-N. The full InChI is InChI=1S/C29H38N3O4S2/c1-6-31-16-23(30)13-14-24(29(4,5)28(33)21-11-12-21)26-15-22(20(3)37-26)18-32-17-19(2)36-25-9-7-8-10-27(25)38(32,34)35/h7-12,15-16,19,24,31H,6,13-14,17-18,30H2,1-5H3/b23-16-/t19-,24+/m1/s1.
What are the key properties of CID 142376189?
CID 142376189 has a molecular weight of 556.77 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142376189 is sourced from PubChem (CID 142376189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).