methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate

C31H59N5O7 — CID 10984951

About methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate (PubChem CID 10984951) has the molecular formula C31H59N5O7 and a molecular weight of 613.84 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate
• PubChem CID: 10984951
• Molecular Formula: C31H59N5O7
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.44
• IUPAC Name: methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)C(CC(C)C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
• InChI: InChI=1S/C31H59N5O7/c1-17(2)15-22(28(39)36-26(20(7)8)31(42)43-10)27(38)24(16-18(3)4)35-29(40)23(13-11-12-14-32)34-30(41)25(19(5)6)33-21(9)37/h17-20,22-27,38H,11-16,32H2,1-10H3,(H,33,37)(H,34,41)(H,35,40)(H,36,39)/t22?,23-,24-,25-,26-,27-/m0/s1
• InChIKey: OUUWHISAKQZRFR-ZAMCZWFKSA-N
• XLogP: 1.63
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate (CID 10984951) is methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C(CC(C)C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate?

The InChIKey is OUUWHISAKQZRFR-ZAMCZWFKSA-N. The full InChI is InChI=1S/C31H59N5O7/c1-17(2)15-22(28(39)36-26(20(7)8)31(42)43-10)27(38)24(16-18(3)4)35-29(40)23(13-11-12-14-32)34-30(41)25(19(5)6)33-21(9)37/h17-20,22-27,38H,11-16,32H2,1-10H3,(H,33,37)(H,34,41)(H,35,40)(H,36,39)/t22?,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate has a molecular weight of 613.84 g/mol, XLogP of 1.63, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10984951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).