N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide

C80H97N3O27P4 — CID 91392054

IUPACN-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide
SMILESNC(CO)[C@H](O)[C@H](O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2NC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](O)C1NC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(O)CO
InChIInChI=1S/C80H97N3O27P4/c81-63(43-84)73(91)77(64(88)44-85)109-80-72(83-68(90)42-70(113(97,103-51-59-33-17-5-18-34-59)104-52-60-35-19-6-20-36-60)114(98,105-53-61-37-21-7-22-38-61)106-54-62-39-23-8-24-40-62)76(94)78(66(46-87)108-80)110-79-71(75(93)74(92)65(45-86)107-79)82-67(89)41-69(111(95,99-47-55-25-9-1-10-26-55)100-48-56-27-11-2-12-28-56)112(96,101-49-57-29-13-3-14-30-57)102-50-58-31-15-4-16-32-58/h1-40,63-66,69-80,84-88,91-94H,41-54,81H2,(H,82,89)(H,83,90)/t63?,64?,65?,66?,71?,72?,73-,74+,75-,76-,77+,78+,79-,80-/m0/s1
InChIKeyPQYIYNCIEDDODY-IMPOVVPDSA-N
MW1656.55 g/mol
LogP8.22
Rot. Bonds45

About N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide

N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide (PubChem CID 91392054) has the molecular formula C80H97N3O27P4 and a molecular weight of 1656.55 g/mol. Its IUPAC name is N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide
PubChem CID91392054
Molecular FormulaC80H97N3O27P4
Molecular Weight1656.55 g/mol
Exact Mass1655.53
IUPAC NameN-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide
SMILESNC(CO)[C@H](O)[C@H](O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2NC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](O)C1NC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(O)CO
InChIInChI=1S/C80H97N3O27P4/c81-63(43-84)73(91)77(64(88)44-85)109-80-72(83-68(90)42-70(113(97,103-51-59-33-17-5-18-34-59)104-52-60-35-19-6-20-36-60)114(98,105-53-61-37-21-7-22-38-61)106-54-62-39-23-8-24-40-62)76(94)78(66(46-87)108-80)110-79-71(75(93)74(92)65(45-86)107-79)82-67(89)41-69(111(95,99-47-55-25-9-1-10-26-55)100-48-56-27-11-2-12-28-56)112(96,101-49-57-29-13-3-14-30-57)102-50-58-31-15-4-16-32-58/h1-40,63-66,69-80,84-88,91-94H,41-54,81H2,(H,82,89)(H,83,90)/t63?,64?,65?,66?,71?,72?,73-,74+,75-,76-,77+,78+,79-,80-/m0/s1
InChIKeyPQYIYNCIEDDODY-IMPOVVPDSA-N
XLogP8.22
TPSA445.33 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001656.55
LogP ≤ 58.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide with MolForge

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Related Compounds

2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 58693660
benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 58693675
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156619070
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861935
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851261
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860466
(2R,3S,4R,5S)-5-amino-3-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol
CID 91852514
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-6-[(2R,3S,4R,5S)-5-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 177470560
(3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol
CID 58693655
N-[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163199384
(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
CID 102010750
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101038245

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide?
The IUPAC name of N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide (CID 91392054) is N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide.
What is the SMILES notation for N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide?
The canonical SMILES for N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide is NC(CO)[C@H](O)[C@H](O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2NC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](O)C1NC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(O)CO.
What is the InChIKey of N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide?
The InChIKey is PQYIYNCIEDDODY-IMPOVVPDSA-N. The full InChI is InChI=1S/C80H97N3O27P4/c81-63(43-84)73(91)77(64(88)44-85)109-80-72(83-68(90)42-70(113(97,103-51-59-33-17-5-18-34-59)104-52-60-35-19-6-20-36-60)114(98,105-53-61-37-21-7-22-38-61)106-54-62-39-23-8-24-40-62)76(94)78(66(46-87)108-80)110-79-71(75(93)74(92)65(45-86)107-79)82-67(89)41-69(111(95,99-47-55-25-9-1-10-26-55)100-48-56-27-11-2-12-28-56)112(96,101-49-57-29-13-3-14-30-57)102-50-58-31-15-4-16-32-58/h1-40,63-66,69-80,84-88,91-94H,41-54,81H2,(H,82,89)(H,83,90)/t63?,64?,65?,66?,71?,72?,73-,74+,75-,76-,77+,78+,79-,80-/m0/s1.
What are the key properties of N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide?
N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide has a molecular weight of 1656.55 g/mol, XLogP of 8.22, 45 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-2-[(3S,4S,6S)-6-[(3S,4S)-5-amino-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,3-bis[bis(phenylmethoxy)phosphoryl]propanamide is sourced from PubChem (CID 91392054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).