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]pyridine-4-carboxamide

C36H37N5O4S — CID 76901379

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]pyridine-4-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C36H37N5O4S/c1-2-45-29-13-11-24(12-14-29)19-31(40-34(42)27-15-17-38-18-16-27)36(44)41-32(20-28-23-46-33-6-4-3-5-30(28)33)35(43)39-22-26-9-7-25(21-37)8-10-26/h3-18,23,31-32H,2,19-22,37H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m1/s1
InChIKeyZLHMUZNFVDTJHM-ZWXJPIIXSA-N
MW635.79 g/mol
LogP4.54
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]pyridine-4-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]pyridine-4-carboxamide (PubChem CID 76901379) has the molecular formula C36H37N5O4S and a molecular weight of 635.79 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]pyridine-4-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]pyridine-4-carboxamide
PubChem CID76901379
Molecular FormulaC36H37N5O4S
Molecular Weight635.79 g/mol
Exact Mass635.26
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]pyridine-4-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C36H37N5O4S/c1-2-45-29-13-11-24(12-14-29)19-31(40-34(42)27-15-17-38-18-16-27)36(44)41-32(20-28-23-46-33-6-4-3-5-30(28)33)35(43)39-22-26-9-7-25(21-37)8-10-26/h3-18,23,31-32H,2,19-22,37H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m1/s1
InChIKeyZLHMUZNFVDTJHM-ZWXJPIIXSA-N
XLogP4.54
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.79
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]pyridine-4-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]pyridine-4-carboxamide (CID 76901379) 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]pyridine-4-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]pyridine-4-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]pyridine-4-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2ccncc2)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]pyridine-4-carboxamide?
The InChIKey is ZLHMUZNFVDTJHM-ZWXJPIIXSA-N. The full InChI is InChI=1S/C36H37N5O4S/c1-2-45-29-13-11-24(12-14-29)19-31(40-34(42)27-15-17-38-18-16-27)36(44)41-32(20-28-23-46-33-6-4-3-5-30(28)33)35(43)39-22-26-9-7-25(21-37)8-10-26/h3-18,23,31-32H,2,19-22,37H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/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]pyridine-4-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]pyridine-4-carboxamide has a molecular weight of 635.79 g/mol, XLogP of 4.54, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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]pyridine-4-carboxamide is sourced from PubChem (CID 76901379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).