(2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C22H29N3O4 — CID 163514518

About (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

(2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 163514518) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 163514518
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• SMILES: O=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1CCc2ccccc2C1
• InChI: InChI=1S/C22H29N3O4/c26-19(22(29)24-17-7-8-17)18(12-16-9-10-23-20(16)27)25-21(28)15-6-5-13-3-1-2-4-14(13)11-15/h1-4,15-19,26H,5-12H2,(H,23,27)(H,24,29)(H,25,28)/t15-,16-,18-,19?/m0/s1
• InChIKey: RQXQPZRLRZFSND-KUORQNNRSA-N
• XLogP: 0.44
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 163514518) is (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1CCc2ccccc2C1.

What is the InChIKey of (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The InChIKey is RQXQPZRLRZFSND-KUORQNNRSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-19(22(29)24-17-7-8-17)18(12-16-9-10-23-20(16)27)25-21(28)15-6-5-13-3-1-2-4-14(13)11-15/h1-4,15-19,26H,5-12H2,(H,23,27)(H,24,29)(H,25,28)/t15-,16-,18-,19?/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

(2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 163514518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).