[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

C49H81N10O14PS — CID 90166724

IUPAC[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cncn1CCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C49H81N10O14PS/c1-33(2)27-38(55-49(67)41-18-14-22-59(41)42(61)19-23-71-25-26-72-24-20-53-45(63)37(50)31-75)46(64)54-39(47(65)56-40(30-60)48(66)57-43(44(51)62)34(3)73-74(68,69)70)28-36-29-52-32-58(36)21-13-8-6-4-5-7-10-15-35-16-11-9-12-17-35/h9,11-12,16-17,29,32-34,37-41,43,60,75H,4-8,10,13-15,18-28,30-31,50H2,1-3H3,(H2,51,62)(H,53,63)(H,54,64)(H,55,67)(H,56,65)(H,57,66)(H2,68,69,70)/t34-,37+,38+,39+,40+,41+,43+/m1/s1
InChIKeyQWSZEHOBSCJAMT-GHAVNWPFSA-N
MW1097.28 g/mol
LogP0.15
Rot. Bonds38

About [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 90166724) has the molecular formula C49H81N10O14PS and a molecular weight of 1097.28 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID90166724
Molecular FormulaC49H81N10O14PS
Molecular Weight1097.28 g/mol
Exact Mass1096.54
IUPAC Name[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cncn1CCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C49H81N10O14PS/c1-33(2)27-38(55-49(67)41-18-14-22-59(41)42(61)19-23-71-25-26-72-24-20-53-45(63)37(50)31-75)46(64)54-39(47(65)56-40(30-60)48(66)57-43(44(51)62)34(3)73-74(68,69)70)28-36-29-52-32-58(36)21-13-8-6-4-5-7-10-15-35-16-11-9-12-17-35/h9,11-12,16-17,29,32-34,37-41,43,60,75H,4-8,10,13-15,18-28,30-31,50H2,1-3H3,(H2,51,62)(H,53,63)(H,54,64)(H,55,67)(H,56,65)(H,57,66)(H2,68,69,70)/t34-,37+,38+,39+,40+,41+,43+/m1/s1
InChIKeyQWSZEHOBSCJAMT-GHAVNWPFSA-N
XLogP0.15
TPSA358.19 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.28
LogP ≤ 50.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(6-phenylhexyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 66694276
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[8-(2-phenoxyphenyl)octyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134157971
[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
CID 138562893
[(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
CID 90166736
(2S)-1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-N-[(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-7-[dihydroxy(phosphanylidene)-λ5-phosphanyl]-6-methyl-3-oxoheptan-2-yl]amino]-2-methyl-5,8-dioxo-7-[[3-(8-phenyloctyl)imidazol-4-yl]methyl]octan-4-yl]pyrrolidine-2-carboxamide
CID 161305678
3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 90167037
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(3-pyridin-2-ylpropyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 66694245
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-2-phenylpropylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134137964
[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
CID 160691257
[4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
CID 123437905
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-2-ethylbutylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134132832
[4-amino-3-[[3-hydroxy-2-[[2-[[2-[[1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-4,5-didehydro-3,6-dihydro-2H-pyridine-6-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid
CID 123458082

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 90166724) is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cncn1CCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.
What is the InChIKey of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is QWSZEHOBSCJAMT-GHAVNWPFSA-N. The full InChI is InChI=1S/C49H81N10O14PS/c1-33(2)27-38(55-49(67)41-18-14-22-59(41)42(61)19-23-71-25-26-72-24-20-53-45(63)37(50)31-75)46(64)54-39(47(65)56-40(30-60)48(66)57-43(44(51)62)34(3)73-74(68,69)70)28-36-29-52-32-58(36)21-13-8-6-4-5-7-10-15-35-16-11-9-12-17-35/h9,11-12,16-17,29,32-34,37-41,43,60,75H,4-8,10,13-15,18-28,30-31,50H2,1-3H3,(H2,51,62)(H,53,63)(H,54,64)(H,55,67)(H,56,65)(H,57,66)(H2,68,69,70)/t34-,37+,38+,39+,40+,41+,43+/m1/s1.
What are the key properties of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?
[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 1097.28 g/mol, XLogP of 0.15, 38 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(9-phenylnonyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90166724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).