methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H55N5O8 — CID 56594367

About methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 56594367) has the molecular formula C40H55N5O8 and a molecular weight of 733.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56594367
• Molecular Formula: C40H55N5O8
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.41
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(CO)nc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H55N5O8/c1-39(2,3)33(44-37(50)52-7)35(48)42-30(20-25-12-10-9-11-13-25)22-32(47)31(43-36(49)34(40(4,5)6)45-38(51)53-8)21-26-14-16-27(17-15-26)28-18-19-29(24-46)41-23-28/h9-19,23,30-34,46-47H,20-22,24H2,1-8H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)/t30-,31-,32-,33+,34+/m0/s1
• InChIKey: DUQPTXDFQRTRNV-KSVMHDQPSA-N
• XLogP: 4.29
• TPSA: 188.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 56594367) is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(CO)nc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DUQPTXDFQRTRNV-KSVMHDQPSA-N. The full InChI is InChI=1S/C40H55N5O8/c1-39(2,3)33(44-37(50)52-7)35(48)42-30(20-25-12-10-9-11-13-25)22-32(47)31(43-36(49)34(40(4,5)6)45-38(51)53-8)21-26-14-16-27(17-15-26)28-18-19-29(24-46)41-23-28/h9-19,23,30-34,46-47H,20-22,24H2,1-8H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)/t30-,31-,32-,33+,34+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 733.91 g/mol, XLogP of 4.29, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56594367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).