(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide

C33H33N5O5S — CID 155144721

IUPAC(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CN(CC(=O)N2C[C@@H](Oc3cccc(C)c3)C[C@H]2C(N)=O)C(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C33H33N5O5S/c1-21-6-5-9-26(14-21)43-27-16-29(32(36)40)38(17-27)30(39)19-37(18-28-15-23(20-44-28)31(34)35)33(41)22-10-12-25(13-11-22)42-24-7-3-2-4-8-24/h2-15,20,27,29H,16-19H2,1H3,(H3,34,35)(H2,36,40)/t27-,29-/m0/s1
InChIKeyLBJVXJCHHUMQGD-YTMVLYRLSA-N
MW611.72 g/mol
LogP4.31
Rot. Bonds11

About (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide

(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide (PubChem CID 155144721) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide
PubChem CID155144721
Molecular FormulaC33H33N5O5S
Molecular Weight611.72 g/mol
Exact Mass611.22
IUPAC Name(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CN(CC(=O)N2C[C@@H](Oc3cccc(C)c3)C[C@H]2C(N)=O)C(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C33H33N5O5S/c1-21-6-5-9-26(14-21)43-27-16-29(32(36)40)38(17-27)30(39)19-37(18-28-15-23(20-44-28)31(34)35)33(41)22-10-12-25(13-11-22)42-24-7-3-2-4-8-24/h2-15,20,27,29H,16-19H2,1H3,(H3,34,35)(H2,36,40)/t27-,29-/m0/s1
InChIKeyLBJVXJCHHUMQGD-YTMVLYRLSA-N
XLogP4.31
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide (CID 155144721) is (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CN(CC(=O)N2C[C@@H](Oc3cccc(C)c3)C[C@H]2C(N)=O)C(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide?
The InChIKey is LBJVXJCHHUMQGD-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-21-6-5-9-26(14-21)43-27-16-29(32(36)40)38(17-27)30(39)19-37(18-28-15-23(20-44-28)31(34)35)33(41)22-10-12-25(13-11-22)42-24-7-3-2-4-8-24/h2-15,20,27,29H,16-19H2,1H3,(H3,34,35)(H2,36,40)/t27-,29-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide?
(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155144721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).