benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate

C34H52N3O8P — CID 10974363

IUPACbenzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate
SMILESCCOP(=O)(CCC(NC(=O)[C@H](C)NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C34H52N3O8P/c1-4-44-46(42,45-5-2)16-14-29(32(40)43-23-25-11-7-6-8-12-25)37-31(39)24(3)36-30(38)13-9-10-15-35-33(41)34-20-26-17-27(21-34)19-28(18-26)22-34/h6-8,11-12,24,26-29H,4-5,9-10,13-23H2,1-3H3,(H,35,41)(H,36,38)(H,37,39)/t24-,26?,27?,28?,29?,34?/m0/s1
InChIKeyFXGRZTMAJHBBKB-ATBSGMAUSA-N
MW661.78 g/mol
LogP4.88
Rot. Bonds19

About benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate

benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate (PubChem CID 10974363) has the molecular formula C34H52N3O8P and a molecular weight of 661.78 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate
PubChem CID10974363
Molecular FormulaC34H52N3O8P
Molecular Weight661.78 g/mol
Exact Mass661.35
IUPAC Namebenzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate
SMILESCCOP(=O)(CCC(NC(=O)[C@H](C)NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C34H52N3O8P/c1-4-44-46(42,45-5-2)16-14-29(32(40)43-23-25-11-7-6-8-12-25)37-31(39)24(3)36-30(38)13-9-10-15-35-33(41)34-20-26-17-27(21-34)19-28(18-26)22-34/h6-8,11-12,24,26-29H,4-5,9-10,13-23H2,1-3H3,(H,35,41)(H,36,38)(H,37,39)/t24-,26?,27?,28?,29?,34?/m0/s1
InChIKeyFXGRZTMAJHBBKB-ATBSGMAUSA-N
XLogP4.88
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.78
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 2755415
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026
benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 11840940
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156666995
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid
CID 6420182
(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 176769001
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate?
The IUPAC name of benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate (CID 10974363) is benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate?
The canonical SMILES for benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate is CCOP(=O)(CCC(NC(=O)[C@H](C)NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate?
The InChIKey is FXGRZTMAJHBBKB-ATBSGMAUSA-N. The full InChI is InChI=1S/C34H52N3O8P/c1-4-44-46(42,45-5-2)16-14-29(32(40)43-23-25-11-7-6-8-12-25)37-31(39)24(3)36-30(38)13-9-10-15-35-33(41)34-20-26-17-27(21-34)19-28(18-26)22-34/h6-8,11-12,24,26-29H,4-5,9-10,13-23H2,1-3H3,(H,35,41)(H,36,38)(H,37,39)/t24-,26?,27?,28?,29?,34?/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate?
benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate has a molecular weight of 661.78 g/mol, XLogP of 4.88, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoyl]amino]-4-diethoxyphosphorylbutanoate is sourced from PubChem (CID 10974363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).