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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

C43H66N6O11 — CID 90662896

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]-3-(pyridin-3-ylmethoxy)propanoyl]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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 90662896) has the molecular formula C43H66N6O11 and a molecular weight of 843.03 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]-3-(pyridin-3-ylmethoxy)propanoyl]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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
• PubChem CID: 90662896
• Molecular Formula: C43H66N6O11
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.48
• 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]-3-(pyridin-3-ylmethoxy)propanoyl]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](COCc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H66N6O11/c1-26(2)18-31(35(50)21-37(52)45-28(5)39(54)46-32(19-27(3)4)36(51)22-38(53)58-9)47-41(56)34(25-59-24-30-16-13-17-44-23-30)48-40(55)33(20-29-14-11-10-12-15-29)49-42(57)60-43(6,7)8/h10-17,23,26-28,31-36,50-51H,18-22,24-25H2,1-9H3,(H,45,52)(H,46,54)(H,47,56)(H,48,55)(H,49,57)/t28-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: YVOFIOOADFCBDQ-XRSSCVGRSA-N
• XLogP: 2.46
• TPSA: 243.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	2.46
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]-3-(pyridin-3-ylmethoxy)propanoyl]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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 90662896) 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]-3-(pyridin-3-ylmethoxy)propanoyl]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]-3-(pyridin-3-ylmethoxy)propanoyl]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]-3-(pyridin-3-ylmethoxy)propanoyl]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](COCc1cccnc1)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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?

The InChIKey is YVOFIOOADFCBDQ-XRSSCVGRSA-N. The full InChI is InChI=1S/C43H66N6O11/c1-26(2)18-31(35(50)21-37(52)45-28(5)39(54)46-32(19-27(3)4)36(51)22-38(53)58-9)47-41(56)34(25-59-24-30-16-13-17-44-23-30)48-40(55)33(20-29-14-11-10-12-15-29)49-42(57)60-43(6,7)8/h10-17,23,26-28,31-36,50-51H,18-22,24-25H2,1-9H3,(H,45,52)(H,46,54)(H,47,56)(H,48,55)(H,49,57)/t28-,31-,32-,33-,34-,35-,36-/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]-3-(pyridin-3-ylmethoxy)propanoyl]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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 843.03 g/mol, XLogP of 2.46, 24 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]-3-(pyridin-3-ylmethoxy)propanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 90662896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).