trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide

C28H38N4O5 — CID 174217115

About trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 174217115) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 174217115
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide
• SMILES: CC(C)(C)CC(NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H38N4O5/c1-28(2,3)15-22(32-25(35)20-14-19(20)16-7-5-4-6-8-16)26(36)31-21(13-17-11-12-29-24(17)34)23(33)27(37)30-18-9-10-18/h4-8,17-22H,9-15H2,1-3H3,(H,29,34)(H,30,37)(H,31,36)(H,32,35)/t17-,19-,20+,21?,22?/m0/s1
• InChIKey: GVAFWEHXHXOUNR-OGQGWYMCSA-N
• XLogP: 1.57
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 174217115) is trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide is CC(C)(C)CC(NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is GVAFWEHXHXOUNR-OGQGWYMCSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-28(2,3)15-22(32-25(35)20-14-19(20)16-7-5-4-6-8-16)26(36)31-21(13-17-11-12-29-24(17)34)23(33)27(37)30-18-9-10-18/h4-8,17-22H,9-15H2,1-3H3,(H,29,34)(H,30,37)(H,31,36)(H,32,35)/t17-,19-,20+,21?,22?/m0/s1.

What are the key properties of trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 1.57, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 174217115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).