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-dimethylbutan-2-yl]carbamate

C40H57N5O7 — CID 71592540

IUPACmethyl 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-dimethylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(CO)nc2)cc1)NC[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C40H57N5O7/c1-39(2,3)34(44-37(49)51-7)24-42-32(21-27-14-16-28(17-15-27)29-18-19-30(25-46)41-23-29)33(47)22-31(20-26-12-10-9-11-13-26)43-36(48)35(40(4,5)6)45-38(50)52-8/h9-19,23,31-35,42,46-47H,20-22,24-25H2,1-8H3,(H,43,48)(H,44,49)(H,45,50)/t31-,32-,33-,34+,35+/m0/s1
InChIKeyZLLMXBLIRHTKJI-ABANCFTRSA-N
MW719.92 g/mol
LogP4.76
Rot. Bonds16

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-dimethylbutan-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-dimethylbutan-2-yl]carbamate (PubChem CID 71592540) has the molecular formula C40H57N5O7 and a molecular weight of 719.92 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-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl 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-dimethylbutan-2-yl]carbamate
PubChem CID71592540
Molecular FormulaC40H57N5O7
Molecular Weight719.92 g/mol
Exact Mass719.43
IUPAC Namemethyl 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-dimethylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(CO)nc2)cc1)NC[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C40H57N5O7/c1-39(2,3)34(44-37(49)51-7)24-42-32(21-27-14-16-28(17-15-27)29-18-19-30(25-46)41-23-29)33(47)22-31(20-26-12-10-9-11-13-26)43-36(48)35(40(4,5)6)45-38(50)52-8/h9-19,23,31-35,42,46-47H,20-22,24-25H2,1-8H3,(H,43,48)(H,44,49)(H,45,50)/t31-,32-,33-,34+,35+/m0/s1
InChIKeyZLLMXBLIRHTKJI-ABANCFTRSA-N
XLogP4.76
TPSA171.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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-dimethylbutan-2-yl]carbamate with MolForge

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Related Compounds

CID 148192
CID 148192
CID 158550
CID 158550
CID 56594228
CID 56594228
CID 453562
CID 453562
CID 453563
CID 453563
CID 453564
CID 453564
CID 11228293
CID 11228293
CID 11274374
CID 11274374
CID 42626174
CID 42626174
CID 71474000
CID 71474000
CID 118753152
CID 118753152
CID 454305
CID 454305

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-dimethylbutan-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-dimethylbutan-2-yl]carbamate (CID 71592540) 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-dimethylbutan-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-dimethylbutan-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-dimethylbutan-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[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-dimethylbutan-2-yl]carbamate?
The InChIKey is ZLLMXBLIRHTKJI-ABANCFTRSA-N. The full InChI is InChI=1S/C40H57N5O7/c1-39(2,3)34(44-37(49)51-7)24-42-32(21-27-14-16-28(17-15-27)29-18-19-30(25-46)41-23-29)33(47)22-31(20-26-12-10-9-11-13-26)43-36(48)35(40(4,5)6)45-38(50)52-8/h9-19,23,31-35,42,46-47H,20-22,24-25H2,1-8H3,(H,43,48)(H,44,49)(H,45,50)/t31-,32-,33-,34+,35+/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-dimethylbutan-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-dimethylbutan-2-yl]carbamate has a molecular weight of 719.92 g/mol, XLogP of 4.76, 16 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-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 71592540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).