(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide

C28H49N5O7 — CID 157219216

About (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide (PubChem CID 157219216) has the molecular formula C28H49N5O7 and a molecular weight of 567.73 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide
• PubChem CID: 157219216
• Molecular Formula: C28H49N5O7
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.36
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide
• SMILES: CC(C)CCOCCNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CN1C(=O)CC(C(C)C)C1=O)C(C)C
• InChI: InChI=1S/C28H49N5O7/c1-17(2)9-12-40-13-11-30-26(37)20(8-7-10-31-28(29)39)14-22(34)25(19(5)6)32-23(35)16-33-24(36)15-21(18(3)4)27(33)38/h17-21,25H,7-16H2,1-6H3,(H,30,37)(H,32,35)(H3,29,31,39)/t20-,21?,25+/m1/s1
• InChIKey: ATVXFLCZCGCJPI-JQACKWFESA-N
• XLogP: 1.36
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide (CID 157219216) is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide is CC(C)CCOCCNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CN1C(=O)CC(C(C)C)C1=O)C(C)C.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide?

The InChIKey is ATVXFLCZCGCJPI-JQACKWFESA-N. The full InChI is InChI=1S/C28H49N5O7/c1-17(2)9-12-40-13-11-30-26(37)20(8-7-10-31-28(29)39)14-22(34)25(19(5)6)32-23(35)16-33-24(36)15-21(18(3)4)27(33)38/h17-21,25H,7-16H2,1-6H3,(H,30,37)(H,32,35)(H3,29,31,39)/t20-,21?,25+/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide has a molecular weight of 567.73 g/mol, XLogP of 1.36, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)acetyl]amino]-6-methyl-N-[2-(3-methylbutoxy)ethyl]-4-oxoheptanamide is sourced from PubChem (CID 157219216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).