2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C29H37N5O4 — CID 10256095

IUPAC2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1
InChIInChI=1S/C29H37N5O4/c30-26(31)21-12-10-20(11-13-21)17-33-28(38)29(15-22-8-4-5-9-23(22)16-29)34-27(37)24(32-18-25(35)36)14-19-6-2-1-3-7-19/h4-5,8-13,19,24,32H,1-3,6-7,14-18H2,(H3,30,31)(H,33,38)(H,34,37)(H,35,36)/t24-/m1/s1
InChIKeyUEWOKJCHBKCJBO-XMMPIXPASA-N
MW519.65 g/mol
LogP2.25
Rot. Bonds11

About 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 10256095) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID10256095
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1
InChIInChI=1S/C29H37N5O4/c30-26(31)21-12-10-20(11-13-21)17-33-28(38)29(15-22-8-4-5-9-23(22)16-29)34-27(37)24(32-18-25(35)36)14-19-6-2-1-3-7-19/h4-5,8-13,19,24,32H,1-3,6-7,14-18H2,(H3,30,31)(H,33,38)(H,34,37)(H,35,36)/t24-/m1/s1
InChIKeyUEWOKJCHBKCJBO-XMMPIXPASA-N
XLogP2.25
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid 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

2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride
CID 69430666
2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 173168243
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
CID 69427499
benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
CID 11849329
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 20684692
2-[[(1R)-2-[[2-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 69426591
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 20684687
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
CID 71185882
2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 68538807

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 10256095) is 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1.
What is the InChIKey of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is UEWOKJCHBKCJBO-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37N5O4/c30-26(31)21-12-10-20(11-13-21)17-33-28(38)29(15-22-8-4-5-9-23(22)16-29)34-27(37)24(32-18-25(35)36)14-19-6-2-1-3-7-19/h4-5,8-13,19,24,32H,1-3,6-7,14-18H2,(H3,30,31)(H,33,38)(H,34,37)(H,35,36)/t24-/m1/s1.
What are the key properties of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 519.65 g/mol, XLogP of 2.25, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 10256095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).