methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate

C40H68N6O9 — CID 90663668

About methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate

methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 90663668) has the molecular formula C40H68N6O9 and a molecular weight of 777.02 g/mol. Its IUPAC name is methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

• Compound Name: methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
• PubChem CID: 90663668
• Molecular Formula: C40H68N6O9
• Molecular Weight: 777.02 g/mol
• Exact Mass: 776.50
• IUPAC Name: methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
• SMILES: COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
• InChI: InChI=1S/C40H68N6O9/c1-24(2)18-30(33(47)22-36(50)42-27(7)38(52)45-31(19-25(3)4)34(48)23-37(51)55-8)46-39(53)29(16-12-13-17-41)44-40(54)32(43-35(49)20-26(5)6)21-28-14-10-9-11-15-28/h9-11,14-15,24-27,29-34,47-48H,12-13,16-23,41H2,1-8H3,(H,42,50)(H,43,49)(H,44,54)(H,45,52)(H,46,53)/t27-,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: QIQUTOLNRWMTPB-UBRBMPCJSA-N
• XLogP: 1.62
• TPSA: 238.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.02
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?

The IUPAC name of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 90663668) is methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate.

What is the SMILES notation for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?

The canonical SMILES for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate is COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C.

What is the InChIKey of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?

The InChIKey is QIQUTOLNRWMTPB-UBRBMPCJSA-N. The full InChI is InChI=1S/C40H68N6O9/c1-24(2)18-30(33(47)22-36(50)42-27(7)38(52)45-31(19-25(3)4)34(48)23-37(51)55-8)46-39(53)29(16-12-13-17-41)44-40(54)32(43-35(49)20-26(5)6)21-28-14-10-9-11-15-28/h9-11,14-15,24-27,29-34,47-48H,12-13,16-23,41H2,1-8H3,(H,42,50)(H,43,49)(H,44,54)(H,45,52)(H,46,53)/t27-,29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?

methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 777.02 g/mol, XLogP of 1.62, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 90663668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).