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

C41H70N7O9P — CID 118577510

IUPAC2-[[(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
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)O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C41H70N7O9P/c1-11-28(4)37(46(8)40(53)36(27(2)3)44-41(45(6)7)47-22-19-42-20-23-47)32(56-9)25-34(49)48-21-15-18-31(48)38(57-10)29(5)39(52)43-33(58(54,55)26-35(50)51)24-30-16-13-12-14-17-30/h12-14,16-17,27-29,31-33,36-38,42H,11,15,18-26H2,1-10H3,(H,43,52)(H,50,51)(H,54,55)/b44-41+/t28-,29+,31-,32+,33+,36-,37-,38+/m0/s1
InChIKeyOWNVDEJKXGSCEJ-DCUCSRPCSA-N
MW836.02 g/mol
LogP2.79
Rot. Bonds20

About 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

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 (PubChem CID 118577510) has the molecular formula C41H70N7O9P and a molecular weight of 836.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID118577510
Molecular FormulaC41H70N7O9P
Molecular Weight836.02 g/mol
Exact Mass835.50
IUPAC Name2-[[(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
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)O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C41H70N7O9P/c1-11-28(4)37(46(8)40(53)36(27(2)3)44-41(45(6)7)47-22-19-42-20-23-47)32(56-9)25-34(49)48-21-15-18-31(48)38(57-10)29(5)39(52)43-33(58(54,55)26-35(50)51)24-30-16-13-12-14-17-30/h12-14,16-17,27-29,31-33,36-38,42H,11,15,18-26H2,1-10H3,(H,43,52)(H,50,51)(H,54,55)/b44-41+/t28-,29+,31-,32+,33+,36-,37-,38+/m0/s1
InChIKeyOWNVDEJKXGSCEJ-DCUCSRPCSA-N
XLogP2.79
TPSA193.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.02
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[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
[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
[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
(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
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
3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 118585350
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
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
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
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C.
What is the InChIKey of 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?
The InChIKey is OWNVDEJKXGSCEJ-DCUCSRPCSA-N. The full InChI is InChI=1S/C41H70N7O9P/c1-11-28(4)37(46(8)40(53)36(27(2)3)44-41(45(6)7)47-22-19-42-20-23-47)32(56-9)25-34(49)48-21-15-18-31(48)38(57-10)29(5)39(52)43-33(58(54,55)26-35(50)51)24-30-16-13-12-14-17-30/h12-14,16-17,27-29,31-33,36-38,42H,11,15,18-26H2,1-10H3,(H,43,52)(H,50,51)(H,54,55)/b44-41+/t28-,29+,31-,32+,33+,36-,37-,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 836.02 g/mol, XLogP of 2.79, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118577510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).