(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

C46H56N5O10P — CID 22836049

IUPAC(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)C1(NC(=O)C(CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)CCCCc2ccccc2)CC1)C(=O)NCCCc1cccc2ccccc12
InChIInChI=1S/C46H56N5O10P/c47-40(52)30-39(44(57)48-25-9-16-36-15-8-14-35-13-5-6-17-38(35)36)49-45(58)46(23-26-51(27-24-46)41(53)18-7-4-12-32-10-2-1-3-11-32)50-43(56)37(29-42(54)55)28-33-19-21-34(22-20-33)31-62(59,60)61/h1-3,5-6,8,10-11,13-15,17,19-22,37,39H,4,7,9,12,16,18,23-31H2,(H2,47,52)(H,48,57)(H,49,58)(H,50,56)(H,54,55)(H2,59,60,61)/t37?,39-/m0/s1
InChIKeyFTALLWYHFHGRCM-ZJOZMMEXSA-N
MW869.95 g/mol
LogP4.15
Rot. Bonds22

About (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (PubChem CID 22836049) has the molecular formula C46H56N5O10P and a molecular weight of 869.95 g/mol. Its IUPAC name is (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
PubChem CID22836049
Molecular FormulaC46H56N5O10P
Molecular Weight869.95 g/mol
Exact Mass869.38
IUPAC Name(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)C1(NC(=O)C(CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)CCCCc2ccccc2)CC1)C(=O)NCCCc1cccc2ccccc12
InChIInChI=1S/C46H56N5O10P/c47-40(52)30-39(44(57)48-25-9-16-36-15-8-14-35-13-5-6-17-38(35)36)49-45(58)46(23-26-51(27-24-46)41(53)18-7-4-12-32-10-2-1-3-11-32)50-43(56)37(29-42(54)55)28-33-19-21-34(22-20-33)31-62(59,60)61/h1-3,5-6,8,10-11,13-15,17,19-22,37,39H,4,7,9,12,16,18,23-31H2,(H2,47,52)(H,48,57)(H,49,58)(H,50,56)(H,54,55)(H2,59,60,61)/t37?,39-/m0/s1
InChIKeyFTALLWYHFHGRCM-ZJOZMMEXSA-N
XLogP4.15
TPSA245.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.95
LogP ≤ 54.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid with MolForge

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Related Compounds

(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 22836042
(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 23314963
2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 10771280
(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
CID 59971592
[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1,4-dioxo-1-(3-phenylpropylamino)butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 154573935
methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate
CID 100998105
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047
4-benzyl-1-(3-phenylpropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600561
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
N-[(2S)-4-(4-chlorophenyl)-1-oxo-1-(3-phenylpropylamino)butan-2-yl]naphthalene-1-carboxamide
CID 155427764

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The IUPAC name of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (CID 22836049) is (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is NC(=O)C[C@H](NC(=O)C1(NC(=O)C(CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)CCCCc2ccccc2)CC1)C(=O)NCCCc1cccc2ccccc12.
What is the InChIKey of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The InChIKey is FTALLWYHFHGRCM-ZJOZMMEXSA-N. The full InChI is InChI=1S/C46H56N5O10P/c47-40(52)30-39(44(57)48-25-9-16-36-15-8-14-35-13-5-6-17-38(35)36)49-45(58)46(23-26-51(27-24-46)41(53)18-7-4-12-32-10-2-1-3-11-32)50-43(56)37(29-42(54)55)28-33-19-21-34(22-20-33)31-62(59,60)61/h1-3,5-6,8,10-11,13-15,17,19-22,37,39H,4,7,9,12,16,18,23-31H2,(H2,47,52)(H,48,57)(H,49,58)(H,50,56)(H,54,55)(H2,59,60,61)/t37?,39-/m0/s1.
What are the key properties of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid has a molecular weight of 869.95 g/mol, XLogP of 4.15, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 22836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).