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

C36H39N5O4S — CID 71499499

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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](Cc2csc3ccccc23)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C36H39N5O4S/c1-3-45-28-14-12-24(13-15-28)18-30(41-36(44)33-23(2)16-17-38-33)35(43)40-31(19-27-22-46-32-7-5-4-6-29(27)32)34(42)39-21-26-10-8-25(20-37)9-11-26/h4-17,22,30-31,38H,3,18-21,37H2,1-2H3,(H,39,42)(H,40,43)(H,41,44)/t30-,31+/m1/s1
InChIKeyGCTFSBZKSCJATJ-JSOSNVBQSA-N
MW637.81 g/mol
LogP4.78
Rot. Bonds14

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 71499499) has the molecular formula C36H39N5O4S and a molecular weight of 637.81 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID71499499
Molecular FormulaC36H39N5O4S
Molecular Weight637.81 g/mol
Exact Mass637.27
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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](Cc2csc3ccccc23)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C36H39N5O4S/c1-3-45-28-14-12-24(13-15-28)18-30(41-36(44)33-23(2)16-17-38-33)35(43)40-31(19-27-22-46-32-7-5-4-6-29(27)32)34(42)39-21-26-10-8-25(20-37)9-11-26/h4-17,22,30-31,38H,3,18-21,37H2,1-2H3,(H,39,42)(H,40,43)(H,41,44)/t30-,31+/m1/s1
InChIKeyGCTFSBZKSCJATJ-JSOSNVBQSA-N
XLogP4.78
TPSA138.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.81
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide (CID 71499499) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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]-3-(1-benzothiophen-3-yl)-1-oxopropan-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]-3-(1-benzothiophen-3-yl)-1-oxopropan-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](Cc2csc3ccccc23)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is GCTFSBZKSCJATJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H39N5O4S/c1-3-45-28-14-12-24(13-15-28)18-30(41-36(44)33-23(2)16-17-38-33)35(43)40-31(19-27-22-46-32-7-5-4-6-29(27)32)34(42)39-21-26-10-8-25(20-37)9-11-26/h4-17,22,30-31,38H,3,18-21,37H2,1-2H3,(H,39,42)(H,40,43)(H,41,44)/t30-,31+/m1/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-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]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 637.81 g/mol, XLogP of 4.78, 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-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71499499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).