(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide

C23H42N6O5 — CID 122541119

IUPAC(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)C[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C23H42N6O5/c1-8-14(2)21(28(5)19(30)12-15(3)26-27-25)18(33-6)13-20(31)29-11-9-10-17(29)22(34-7)16(4)23(24)32/h14-18,21-22H,8-13H2,1-7H3,(H2,24,32)/t14-,15-,16+,17-,18+,21-,22+/m0/s1
InChIKeySZGAZKACPRMEOE-BWNLUOLLSA-N
MW482.63 g/mol
LogP2.48
Rot. Bonds14

About (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide

(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide (PubChem CID 122541119) has the molecular formula C23H42N6O5 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
PubChem CID122541119
Molecular FormulaC23H42N6O5
Molecular Weight482.63 g/mol
Exact Mass482.32
IUPAC Name(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)C[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C23H42N6O5/c1-8-14(2)21(28(5)19(30)12-15(3)26-27-25)18(33-6)13-20(31)29-11-9-10-17(29)22(34-7)16(4)23(24)32/h14-18,21-22H,8-13H2,1-7H3,(H2,24,32)/t14-,15-,16+,17-,18+,21-,22+/m0/s1
InChIKeySZGAZKACPRMEOE-BWNLUOLLSA-N
XLogP2.48
TPSA150.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-aminobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155206919
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
3-[1-[4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123664069
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 118016269
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
CID 134548829
(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 144755317
2-formamido-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 146429268
N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 146231982
N-[(2S,3S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[(1-amino-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]-3-azido-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531643
N-[(3R,5S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S)-2-methoxy-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901954

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide?
The IUPAC name of (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide (CID 122541119) is (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide.
What is the SMILES notation for (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide?
The canonical SMILES for (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)C[C@H](C)N=[N+]=[N-].
What is the InChIKey of (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide?
The InChIKey is SZGAZKACPRMEOE-BWNLUOLLSA-N. The full InChI is InChI=1S/C23H42N6O5/c1-8-14(2)21(28(5)19(30)12-15(3)26-27-25)18(33-6)13-20(31)29-11-9-10-17(29)22(34-7)16(4)23(24)32/h14-18,21-22H,8-13H2,1-7H3,(H2,24,32)/t14-,15-,16+,17-,18+,21-,22+/m0/s1.
What are the key properties of (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide?
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide has a molecular weight of 482.63 g/mol, XLogP of 2.48, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide is sourced from PubChem (CID 122541119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).