(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide

C39H64N12O6 — CID 155206759

IUPAC(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nn[nH]n1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)N=[N+]=[N-]
InChIInChI=1S/C39H64N12O6/c1-12-24(4)34(50(9)39(55)32(26(6)43-46-40)42-38(54)33(23(2)3)49(7)8)30(56-10)22-31(52)51-20-16-19-29(51)35(57-11)25(5)37(53)41-28(36-44-47-48-45-36)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H,41,53)(H,42,54)(H,44,45,47,48)/t24-,25+,26?,28-,29-,30+,32-,33-,34-,35+/m0/s1
InChIKeyNNNGMSSATUJXBX-UXKMVGNPSA-N
MW797.02 g/mol
LogP3.29
Rot. Bonds22

About (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide

(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 155206759) has the molecular formula C39H64N12O6 and a molecular weight of 797.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
PubChem CID155206759
Molecular FormulaC39H64N12O6
Molecular Weight797.02 g/mol
Exact Mass796.51
IUPAC Name(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nn[nH]n1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)N=[N+]=[N-]
InChIInChI=1S/C39H64N12O6/c1-12-24(4)34(50(9)39(55)32(26(6)43-46-40)42-38(54)33(23(2)3)49(7)8)30(56-10)22-31(52)51-20-16-19-29(51)35(57-11)25(5)37(53)41-28(36-44-47-48-45-36)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H,41,53)(H,42,54)(H,44,45,47,48)/t24-,25+,26?,28-,29-,30+,32-,33-,34-,35+/m0/s1
InChIKeyNNNGMSSATUJXBX-UXKMVGNPSA-N
XLogP3.29
TPSA223.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 155206759) is (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nn[nH]n1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)N=[N+]=[N-].
What is the InChIKey of (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The InChIKey is NNNGMSSATUJXBX-UXKMVGNPSA-N. The full InChI is InChI=1S/C39H64N12O6/c1-12-24(4)34(50(9)39(55)32(26(6)43-46-40)42-38(54)33(23(2)3)49(7)8)30(56-10)22-31(52)51-20-16-19-29(51)35(57-11)25(5)37(53)41-28(36-44-47-48-45-36)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H,41,53)(H,42,54)(H,44,45,47,48)/t24-,25+,26?,28-,29-,30+,32-,33-,34-,35+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 797.02 g/mol, XLogP of 3.29, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 155206759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).