trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide

C48H55N5O5 — CID 172966942

About trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide (PubChem CID 172966942) has the molecular formula C48H55N5O5 and a molecular weight of 782.00 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
• PubChem CID: 172966942
• Molecular Formula: C48H55N5O5
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.42
• IUPAC Name: trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc(/C(N)=N/O)cc1.[C-]#[N+]c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1
• InChI: InChI=1S/C24H29N3O3.C24H26N2O2/c1-16(22(28)14-9-17-7-10-19(11-8-17)23(25)27-30)26-24(29)21-13-12-20(15-21)18-5-3-2-4-6-18;1-17(23(27)15-10-18-8-13-22(25-2)14-9-18)26-24(28)21-12-11-20(16-21)19-6-4-3-5-7-19/h2-8,10-11,16,20-21,30H,9,12-15H2,1H3,(H2,25,27)(H,26,29);3-9,13-14,17,20-21H,10-12,15-16H2,1H3,(H,26,28)/t16-,20+,21+;17-,20+,21+/m00/s1
• InChIKey: CDRRYUPFAZQXCB-ROWXYJGVSA-N
• XLogP: 8.20
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.00
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide (CID 172966942) is trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide is C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc(/C(N)=N/O)cc1.[C-]#[N+]c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1.

What is the InChIKey of trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?

The InChIKey is CDRRYUPFAZQXCB-ROWXYJGVSA-N. The full InChI is InChI=1S/C24H29N3O3.C24H26N2O2/c1-16(22(28)14-9-17-7-10-19(11-8-17)23(25)27-30)26-24(29)21-13-12-20(15-21)18-5-3-2-4-6-18;1-17(23(27)15-10-18-8-13-22(25-2)14-9-18)26-24(28)21-12-11-20(16-21)19-6-4-3-5-7-19/h2-8,10-11,16,20-21,30H,9,12-15H2,1H3,(H2,25,27)(H,26,29);3-9,13-14,17,20-21H,10-12,15-16H2,1H3,(H,26,28)/t16-,20+,21+;17-,20+,21+/m00/s1.

What are the key properties of trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?

trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide has a molecular weight of 782.00 g/mol, XLogP of 8.20, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 172966942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).