N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide

C34H39N5O4 — CID 71499278

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2[nH]ccc2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H39N5O4/c1-3-43-28-15-13-25(14-16-28)20-30(39-34(42)31-23(2)17-18-36-31)33(41)38-29(19-24-7-5-4-6-8-24)32(40)37-22-27-11-9-26(21-35)10-12-27/h4-18,29-30,36H,3,19-22,35H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)/t29-,30+/m0/s1
InChIKeyCIHUARIXQZFRDX-XZWHSSHBSA-N
MW581.72 g/mol
LogP3.57
Rot. Bonds14

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 71499278) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID71499278
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2[nH]ccc2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H39N5O4/c1-3-43-28-15-13-25(14-16-28)20-30(39-34(42)31-23(2)17-18-36-31)33(41)38-29(19-24-7-5-4-6-8-24)32(40)37-22-27-11-9-26(21-35)10-12-27/h4-18,29-30,36H,3,19-22,35H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)/t29-,30+/m0/s1
InChIKeyCIHUARIXQZFRDX-XZWHSSHBSA-N
XLogP3.57
TPSA138.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

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c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide (CID 71499278) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2[nH]ccc2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is CIHUARIXQZFRDX-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-3-43-28-15-13-25(14-16-28)20-30(39-34(42)31-23(2)17-18-36-31)33(41)38-29(19-24-7-5-4-6-8-24)32(40)37-22-27-11-9-26(21-35)10-12-27/h4-18,29-30,36H,3,19-22,35H2,1-2H3,(H,37,40)(H,38,41)(H,39,42)/t29-,30+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 3.57, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71499278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).