2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid

C26H29N5O5 — CID 25032865

IUPAC2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CC1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C26H29N5O5/c32-23(15-31-21-8-4-1-5-18(21)22(13-24(33)34)36-26(31)35)27-14-16-9-11-17(12-10-16)28-25-29-19-6-2-3-7-20(19)30-25/h1-8,16-17,22H,9-15H2,(H,27,32)(H,33,34)(H2,28,29,30)
InChIKeyPUNZTUWXCLUSNO-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.82
Rot. Bonds8

About 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid

2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid (PubChem CID 25032865) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid
PubChem CID25032865
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CC1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C26H29N5O5/c32-23(15-31-21-8-4-1-5-18(21)22(13-24(33)34)36-26(31)35)27-14-16-9-11-17(12-10-16)28-25-29-19-6-2-3-7-20(19)30-25/h1-8,16-17,22H,9-15H2,(H,27,32)(H,33,34)(H2,28,29,30)
InChIKeyPUNZTUWXCLUSNO-UHFFFAOYSA-N
XLogP3.82
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride
CID 86591659
propan-2-yl 4-(1H-benzimidazol-2-ylamino)piperidine-1-carboxylate
CID 14751342
4-(1H-benzimidazol-2-ylamino)cyclohexan-1-one
CID 138676689
4-(1H-benzimidazol-2-ylamino)-N-methylcyclohexane-1-carboxamide
CID 18732356
2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid
CID 69284178
4-(1H-benzimidazol-2-ylamino)-N-(2,3-dihydro-1H-inden-1-yl)cyclohexane-1-carboxamide
CID 70014718
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide;dihydrochloride
CID 119834530
N-(1H-benzimidazol-2-yl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86955198
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
2-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133410842
N-(1H-benzimidazol-2-yl)-2-piperidin-4-ylacetamide
CID 119669181

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid (CID 25032865) is 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid is O=C(O)CC1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid?
The InChIKey is PUNZTUWXCLUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c32-23(15-31-21-8-4-1-5-18(21)22(13-24(33)34)36-26(31)35)27-14-16-9-11-17(12-10-16)28-25-29-19-6-2-3-7-20(19)30-25/h1-8,16-17,22H,9-15H2,(H,27,32)(H,33,34)(H2,28,29,30).
What are the key properties of 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid?
2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid has a molecular weight of 491.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 25032865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).