(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid

C27H36N4O7 — CID 59294601

IUPAC(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C3CC[C@@H](C3)C2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H36N4O7/c1-14-10-17(28-15(2)33)7-9-20(14)24(36)30-23(27(3,4)5)26(38)31-19-8-6-16(11-19)22(31)25(37)29-18(13-32)12-21(34)35/h7,9-10,13,16,18-19,22-23H,6,8,11-12H2,1-5H3,(H,28,33)(H,29,37)(H,30,36)(H,34,35)/t16-,18-,19?,22?,23+/m0/s1
InChIKeyGZSFRJAVNIOITD-YLKUTGAASA-N
MW528.61 g/mol
LogP1.64
Rot. Bonds9

About (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59294601) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59294601
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Name(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C3CC[C@@H](C3)C2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H36N4O7/c1-14-10-17(28-15(2)33)7-9-20(14)24(36)30-23(27(3,4)5)26(38)31-19-8-6-16(11-19)22(31)25(37)29-18(13-32)12-21(34)35/h7,9-10,13,16,18-19,22-23H,6,8,11-12H2,1-5H3,(H,28,33)(H,29,37)(H,30,36)(H,34,35)/t16-,18-,19?,22?,23+/m0/s1
InChIKeyGZSFRJAVNIOITD-YLKUTGAASA-N
XLogP1.64
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid (CID 59294601) is (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C3CC[C@@H](C3)C2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)c(C)c1.
What is the InChIKey of (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is GZSFRJAVNIOITD-YLKUTGAASA-N. The full InChI is InChI=1S/C27H36N4O7/c1-14-10-17(28-15(2)33)7-9-20(14)24(36)30-23(27(3,4)5)26(38)31-19-8-6-16(11-19)22(31)25(37)29-18(13-32)12-21(34)35/h7,9-10,13,16,18-19,22-23H,6,8,11-12H2,1-5H3,(H,28,33)(H,29,37)(H,30,36)(H,34,35)/t16-,18-,19?,22?,23+/m0/s1.
What are the key properties of (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 528.61 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59294601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).