[2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid

C43H74N9O8P — CID 129093528

IUPAC[2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid
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)P(=O)(O)CC(=O)NCCCN=[N+]=[N-])OC)N(C)C(=O)[C@@H](/N=C(\C(C)C)N(C)C)C(C)C
InChIInChI=1S/C43H74N9O8P/c1-13-30(6)39(51(10)43(56)38(28(2)3)48-41(29(4)5)50(8)9)34(59-11)26-37(54)52-24-17-21-33(52)40(60-12)31(7)42(55)47-36(25-32-19-15-14-16-20-32)61(57,58)27-35(53)45-22-18-23-46-49-44/h14-16,19-20,28-31,33-34,36,38-40H,13,17-18,21-27H2,1-12H3,(H,45,53)(H,47,55)(H,57,58)/b48-41+/t30-,31+,33-,34+,36+,38-,39-,40+/m0/s1
InChIKeyFFAZINZGXQMGGI-HCZFBKRDSA-N
MW876.09 g/mol
LogP5.32
Rot. Bonds25

About [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid

[2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid (PubChem CID 129093528) has the molecular formula C43H74N9O8P and a molecular weight of 876.09 g/mol. Its IUPAC name is [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid
PubChem CID129093528
Molecular FormulaC43H74N9O8P
Molecular Weight876.09 g/mol
Exact Mass875.54
IUPAC Name[2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid
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)P(=O)(O)CC(=O)NCCCN=[N+]=[N-])OC)N(C)C(=O)[C@@H](/N=C(\C(C)C)N(C)C)C(C)C
InChIInChI=1S/C43H74N9O8P/c1-13-30(6)39(51(10)43(56)38(28(2)3)48-41(29(4)5)50(8)9)34(59-11)26-37(54)52-24-17-21-33(52)40(60-12)31(7)42(55)47-36(25-32-19-15-14-16-20-32)61(57,58)27-35(53)45-22-18-23-46-49-44/h14-16,19-20,28-31,33-34,36,38-40H,13,17-18,21-27H2,1-12H3,(H,45,53)(H,47,55)(H,57,58)/b48-41+/t30-,31+,33-,34+,36+,38-,39-,40+/m0/s1
InChIKeyFFAZINZGXQMGGI-HCZFBKRDSA-N
XLogP5.32
TPSA218.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.09
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid with MolForge

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Related Compounds

2-[[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]acetic acid
CID 118577510
2-[[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]acetic acid
CID 118577512
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 140783470
[1-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 134562730
[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 148674639
[1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
CID 118175000
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-(2-aminooxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 140783495
2-[bis(dimethylamino)methylideneamino]-N-[1-[(2S)-2-[3-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134562685
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]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]-N,3-dimethylbutanamide
CID 118577807
[(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid
CID 163441571
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-(2-azidoethoxy)ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 165377826
butoxy-[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid
CID 118191957

Frequently Asked Questions

What is the IUPAC name of [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid?
The IUPAC name of [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid (CID 129093528) is [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid 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)P(=O)(O)CC(=O)NCCCN=[N+]=[N-])OC)N(C)C(=O)[C@@H](/N=C(\C(C)C)N(C)C)C(C)C.
What is the InChIKey of [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid?
The InChIKey is FFAZINZGXQMGGI-HCZFBKRDSA-N. The full InChI is InChI=1S/C43H74N9O8P/c1-13-30(6)39(51(10)43(56)38(28(2)3)48-41(29(4)5)50(8)9)34(59-11)26-37(54)52-24-17-21-33(52)40(60-12)31(7)42(55)47-36(25-32-19-15-14-16-20-32)61(57,58)27-35(53)45-22-18-23-46-49-44/h14-16,19-20,28-31,33-34,36,38-40H,13,17-18,21-27H2,1-12H3,(H,45,53)(H,47,55)(H,57,58)/b48-41+/t30-,31+,33-,34+,36+,38-,39-,40+/m0/s1.
What are the key properties of [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid?
[2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid has a molecular weight of 876.09 g/mol, XLogP of 5.32, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-azidopropylamino)-2-oxoethyl]-[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[1-(dimethylamino)-2-methylpropylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 129093528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).