(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C27H28N6O5S — CID 169198064

IUPAC(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccccc4)cn2)OCCO3)c1
InChIInChI=1S/C27H28N6O5S/c28-24(29)19-10-20(39-15-19)13-31-26(36)22-11-27(37-8-9-38-27)16-33(22)23(34)14-32-25(35)21-7-6-18(12-30-21)17-4-2-1-3-5-17/h1-7,10,12,15,22H,8-9,11,13-14,16H2,(H3,28,29)(H,31,36)(H,32,35)/t22-/m0/s1
InChIKeyOQGIKTZPDGZOHP-QFIPXVFZSA-N
MW548.63 g/mol
LogP1.48
Rot. Bonds8

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198064) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198064
Molecular FormulaC27H28N6O5S
Molecular Weight548.63 g/mol
Exact Mass548.18
IUPAC Name(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccccc4)cn2)OCCO3)c1
InChIInChI=1S/C27H28N6O5S/c28-24(29)19-10-20(39-15-19)13-31-26(36)22-11-27(37-8-9-38-27)16-33(22)23(34)14-32-25(35)21-7-6-18(12-30-21)17-4-2-1-3-5-17/h1-7,10,12,15,22H,8-9,11,13-14,16H2,(H3,28,29)(H,31,36)(H,32,35)/t22-/m0/s1
InChIKeyOQGIKTZPDGZOHP-QFIPXVFZSA-N
XLogP1.48
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198064) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccccc4)cn2)OCCO3)c1.
What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is OQGIKTZPDGZOHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N6O5S/c28-24(29)19-10-20(39-15-19)13-31-26(36)22-11-27(37-8-9-38-27)16-33(22)23(34)14-32-25(35)21-7-6-18(12-30-21)17-4-2-1-3-5-17/h1-7,10,12,15,22H,8-9,11,13-14,16H2,(H3,28,29)(H,31,36)(H,32,35)/t22-/m0/s1.
What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).