acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C25H39N5O7 — CID 167499696

About acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 167499696) has the molecular formula C25H39N5O7 and a molecular weight of 521.62 g/mol. Its IUPAC name is acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 167499696
• Molecular Formula: C25H39N5O7
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: C#C.CC(C)(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(CO)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C23H37N5O7.C2H2/c1-23(2,3)20(33)15(8-7-12-25-22(24)35)27-21(34)16(14-29)26-17(30)9-5-4-6-13-28-18(31)10-11-19(28)32;1-2/h10-11,15-16,29H,4-9,12-14H2,1-3H3,(H,26,30)(H,27,34)(H3,24,25,35);1-2H/t15-,16?;/m0./s1
• InChIKey: RNVHKFROKNJPBV-VPVGQWTESA-N
• XLogP: -0.25
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 167499696) is acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is C#C.CC(C)(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(CO)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is RNVHKFROKNJPBV-VPVGQWTESA-N. The full InChI is InChI=1S/C23H37N5O7.C2H2/c1-23(2,3)20(33)15(8-7-12-25-22(24)35)27-21(34)16(14-29)26-17(30)9-5-4-6-13-28-18(31)10-11-19(28)32;1-2/h10-11,15-16,29H,4-9,12-14H2,1-3H3,(H,26,30)(H,27,34)(H3,24,25,35);1-2H/t15-,16?;/m0./s1.

What are the key properties of acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 521.62 g/mol, XLogP of -0.25, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 167499696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).