N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

C32H36N6O4 — CID 71187364

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C32H36N6O4/c1-2-42-27-14-12-22(13-15-27)16-28(37-30(39)25-6-4-3-5-7-25)32(41)38-29(17-26-20-34-21-36-26)31(40)35-19-24-10-8-23(18-33)9-11-24/h3-15,20-21,28-29H,2,16-19,33H2,1H3,(H,34,36)(H,35,40)(H,37,39)(H,38,41)/t28-,29+/m1/s1
InChIKeyAEYJQJFQRCNAIM-WDYNHAJCSA-N
MW568.68 g/mol
LogP2.65
Rot. Bonds14

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71187364) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71187364
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C32H36N6O4/c1-2-42-27-14-12-22(13-15-27)16-28(37-30(39)25-6-4-3-5-7-25)32(41)38-29(17-26-20-34-21-36-26)31(40)35-19-24-10-8-23(18-33)9-11-24/h3-15,20-21,28-29H,2,16-19,33H2,1H3,(H,34,36)(H,35,40)(H,37,39)(H,38,41)/t28-,29+/m1/s1
InChIKeyAEYJQJFQRCNAIM-WDYNHAJCSA-N
XLogP2.65
TPSA151.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71187364) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is AEYJQJFQRCNAIM-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-2-42-27-14-12-22(13-15-27)16-28(37-30(39)25-6-4-3-5-7-25)32(41)38-29(17-26-20-34-21-36-26)31(40)35-19-24-10-8-23(18-33)9-11-24/h3-15,20-21,28-29H,2,16-19,33H2,1H3,(H,34,36)(H,35,40)(H,37,39)(H,38,41)/t28-,29+/m1/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 568.68 g/mol, XLogP of 2.65, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71187364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).