methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

C39H65N5O12S — CID 90662899

About methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 90662899) has the molecular formula C39H65N5O12S and a molecular weight of 828.04 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

• Compound Name: methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
• PubChem CID: 90662899
• Molecular Formula: C39H65N5O12S
• Molecular Weight: 828.04 g/mol
• Exact Mass: 827.44
• IUPAC Name: methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-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](CCS(C)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H65N5O12S/c1-23(2)18-28(31(45)21-33(47)40-25(5)35(49)42-29(19-24(3)4)32(46)22-34(48)55-9)43-36(50)27(16-17-57(10,53)54)41-37(51)30(20-26-14-12-11-13-15-26)44-38(52)56-39(6,7)8/h11-15,23-25,27-32,45-46H,16-22H2,1-10H3,(H,40,47)(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t25-,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: FARVGEJJXOOVRV-CXZRMZRFSA-N
• XLogP: 1.28
• TPSA: 255.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.04
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?

The IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 90662899) is methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.

What is the SMILES notation for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?

The canonical SMILES for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-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](CCS(C)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?

The InChIKey is FARVGEJJXOOVRV-CXZRMZRFSA-N. The full InChI is InChI=1S/C39H65N5O12S/c1-23(2)18-28(31(45)21-33(47)40-25(5)35(49)42-29(19-24(3)4)32(46)22-34(48)55-9)43-36(50)27(16-17-57(10,53)54)41-37(51)30(20-26-14-12-11-13-15-26)44-38(52)56-39(6,7)8/h11-15,23-25,27-32,45-46H,16-22H2,1-10H3,(H,40,47)(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t25-,27-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?

methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 828.04 g/mol, XLogP of 1.28, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 90662899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).