N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide

C30H41N7O3S — CID 130388665

IUPACN-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1
InChIInChI=1S/C30H41N7O3S/c1-33-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)32)36-41-25-9-4-8-24(17-25)35-29(39)23-18-34-19-23/h2,4,6-9,15,17,20,23,26,34,36H,3,5,10-14,16,18-19H2,1H3,(H3,31,32)(H,33,38)(H,35,39)/t26-/m0/s1
InChIKeyFVDYFXOWUDTWHG-SANMLTNESA-N
MW579.77 g/mol
LogP2.49
Rot. Bonds13

About N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide

N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide (PubChem CID 130388665) has the molecular formula C30H41N7O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
PubChem CID130388665
Molecular FormulaC30H41N7O3S
Molecular Weight579.77 g/mol
Exact Mass579.30
IUPAC NameN-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1
InChIInChI=1S/C30H41N7O3S/c1-33-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)32)36-41-25-9-4-8-24(17-25)35-29(39)23-18-34-19-23/h2,4,6-9,15,17,20,23,26,34,36H,3,5,10-14,16,18-19H2,1H3,(H3,31,32)(H,33,38)(H,35,39)/t26-/m0/s1
InChIKeyFVDYFXOWUDTWHG-SANMLTNESA-N
XLogP2.49
TPSA152.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?
The IUPAC name of N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide (CID 130388665) is N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?
The canonical SMILES for N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide is [H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1.
What is the InChIKey of N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?
The InChIKey is FVDYFXOWUDTWHG-SANMLTNESA-N. The full InChI is InChI=1S/C30H41N7O3S/c1-33-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)32)36-41-25-9-4-8-24(17-25)35-29(39)23-18-34-19-23/h2,4,6-9,15,17,20,23,26,34,36H,3,5,10-14,16,18-19H2,1H3,(H3,31,32)(H,33,38)(H,35,39)/t26-/m0/s1.
What are the key properties of N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?
N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide has a molecular weight of 579.77 g/mol, XLogP of 2.49, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide is sourced from PubChem (CID 130388665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).