methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H53N5O7 — CID 71718103

IUPACmethyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N(C)C)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O)C(C)(C)C
InChIInChI=1S/C43H53N5O7/c1-43(2,3)39(47-42(53)54-6)41(52)45-33(23-28-16-18-29(19-17-28)30-20-21-37(44-25-30)48(4)5)34(49)24-31(22-27-12-8-7-9-13-27)40(51)46-38-32-14-10-11-15-36(32)55-26-35(38)50/h7-21,25,31,33-35,38-39,49-50H,22-24,26H2,1-6H3,(H,45,52)(H,46,51)(H,47,53)/t31-,33+,34+,35-,38+,39-/m1/s1
InChIKeyHISUUXYZTRQRQI-OGLGPCBRSA-N
MW751.93 g/mol
LogP4.83
Rot. Bonds14

About methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71718103) has the molecular formula C43H53N5O7 and a molecular weight of 751.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID71718103
Molecular FormulaC43H53N5O7
Molecular Weight751.93 g/mol
Exact Mass751.39
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N(C)C)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O)C(C)(C)C
InChIInChI=1S/C43H53N5O7/c1-43(2,3)39(47-42(53)54-6)41(52)45-33(23-28-16-18-29(19-17-28)30-20-21-37(44-25-30)48(4)5)34(49)24-31(22-27-12-8-7-9-13-27)40(51)46-38-32-14-10-11-15-36(32)55-26-35(38)50/h7-21,25,31,33-35,38-39,49-50H,22-24,26H2,1-6H3,(H,45,52)(H,46,51)(H,47,53)/t31-,33+,34+,35-,38+,39-/m1/s1
InChIKeyHISUUXYZTRQRQI-OGLGPCBRSA-N
XLogP4.83
TPSA162.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.93
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71718103) is methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N(C)C)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HISUUXYZTRQRQI-OGLGPCBRSA-N. The full InChI is InChI=1S/C43H53N5O7/c1-43(2,3)39(47-42(53)54-6)41(52)45-33(23-28-16-18-29(19-17-28)30-20-21-37(44-25-30)48(4)5)34(49)24-31(22-27-12-8-7-9-13-27)40(51)46-38-32-14-10-11-15-36(32)55-26-35(38)50/h7-21,25,31,33-35,38-39,49-50H,22-24,26H2,1-6H3,(H,45,52)(H,46,51)(H,47,53)/t31-,33+,34+,35-,38+,39-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 751.93 g/mol, XLogP of 4.83, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S,5R)-5-benzyl-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71718103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).