(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide

C43H73N9O7 — CID 118548819

IUPAC(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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)C(=O)NC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C43H73N9O7/c1-15-27(4)37(51(12)42(57)35(29(6)48-49-44)46-41(56)36(26(2)3)50(10)11)33(58-13)25-34(53)52-23-19-22-32(52)38(59-14)28(5)39(54)45-31(40(55)47-43(7,8)9)24-30-20-17-16-18-21-30/h16-18,20-21,26-29,31-33,35-38H,15,19,22-25H2,1-14H3,(H,45,54)(H,46,56)(H,47,55)/t27-,28+,29-,31-,32-,33+,35-,36-,37-,38+/m0/s1
InChIKeyLOLFYGAFVOWVGI-QDDHWWCHSA-N
MW828.11 g/mol
LogP4.32
Rot. Bonds22

About (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide

(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 118548819) has the molecular formula C43H73N9O7 and a molecular weight of 828.11 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
PubChem CID118548819
Molecular FormulaC43H73N9O7
Molecular Weight828.11 g/mol
Exact Mass827.56
IUPAC Name(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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)C(=O)NC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C43H73N9O7/c1-15-27(4)37(51(12)42(57)35(29(6)48-49-44)46-41(56)36(26(2)3)50(10)11)33(58-13)25-34(53)52-23-19-22-32(52)38(59-14)28(5)39(54)45-31(40(55)47-43(7,8)9)24-30-20-17-16-18-21-30/h16-18,20-21,26-29,31-33,35-38H,15,19,22-25H2,1-14H3,(H,45,54)(H,46,56)(H,47,55)/t27-,28+,29-,31-,32-,33+,35-,36-,37-,38+/m0/s1
InChIKeyLOLFYGAFVOWVGI-QDDHWWCHSA-N
XLogP4.32
TPSA198.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.11
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 118548819) is (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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)C(=O)NC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-].
What is the InChIKey of (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
The InChIKey is LOLFYGAFVOWVGI-QDDHWWCHSA-N. The full InChI is InChI=1S/C43H73N9O7/c1-15-27(4)37(51(12)42(57)35(29(6)48-49-44)46-41(56)36(26(2)3)50(10)11)33(58-13)25-34(53)52-23-19-22-32(52)38(59-14)28(5)39(54)45-31(40(55)47-43(7,8)9)24-30-20-17-16-18-21-30/h16-18,20-21,26-29,31-33,35-38H,15,19,22-25H2,1-14H3,(H,45,54)(H,46,56)(H,47,55)/t27-,28+,29-,31-,32-,33+,35-,36-,37-,38+/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide?
(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 828.11 g/mol, XLogP of 4.32, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 118548819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).