(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C67H77N3O18 — CID 177435382

IUPAC(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccc(C)cc2)[C@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)[C@H](NC(C)=O)[C@@H](OCc3ccc(C)cc3)[C@@H]2OCc2ccc(C)cc2)O[C@@H](C)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C67H77N3O18/c1-38-16-24-45(25-17-38)33-80-60-54(37-83-66-63(82-35-47-28-20-40(3)21-29-47)62(88-57(76)31-23-42(5)72)59(43(6)85-66)87-56(75)30-22-41(4)71)86-64(58(68-44(7)73)61(60)81-34-46-26-18-39(2)19-27-46)70-55(74)32-53(65(77)78)69-67(79)84-36-52-50-14-10-8-12-48(50)49-13-9-11-15-51(49)52/h8-21,24-29,43,52-54,58-64,66H,22-23,30-37H2,1-7H3,(H,68,73)(H,69,79)(H,70,74)(H,77,78)/t43-,53-,54+,58+,59+,60+,61+,62+,63-,64+,66+/m0/s1
InChIKeyKGMMKXCXOVTPTJ-NMZUMOBISA-N
MW1212.36 g/mol
LogP7.72
Rot. Bonds28

About (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 177435382) has the molecular formula C67H77N3O18 and a molecular weight of 1212.36 g/mol. Its IUPAC name is (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID177435382
Molecular FormulaC67H77N3O18
Molecular Weight1212.36 g/mol
Exact Mass1211.52
IUPAC Name(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccc(C)cc2)[C@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)[C@H](NC(C)=O)[C@@H](OCc3ccc(C)cc3)[C@@H]2OCc2ccc(C)cc2)O[C@@H](C)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C67H77N3O18/c1-38-16-24-45(25-17-38)33-80-60-54(37-83-66-63(82-35-47-28-20-40(3)21-29-47)62(88-57(76)31-23-42(5)72)59(43(6)85-66)87-56(75)30-22-41(4)71)86-64(58(68-44(7)73)61(60)81-34-46-26-18-39(2)19-27-46)70-55(74)32-53(65(77)78)69-67(79)84-36-52-50-14-10-8-12-48(50)49-13-9-11-15-51(49)52/h8-21,24-29,43,52-54,58-64,66H,22-23,30-37H2,1-7H3,(H,68,73)(H,69,79)(H,70,74)(H,77,78)/t43-,53-,54+,58+,59+,60+,61+,62+,63-,64+,66+/m0/s1
InChIKeyKGMMKXCXOVTPTJ-NMZUMOBISA-N
XLogP7.72
TPSA275.95 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.36
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 132513988
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 102068558
tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101008024
[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate
CID 124841664
1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 15487815
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10819418
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl acetate
CID 24741128
(2S)-3-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10581717
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 102520430
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 132520644
[6-[[4-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[6-[2-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,6-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-prop-2-enoxycarbonyloxyoxan-2-yl]methyl 4-oxopentanoate
CID 177401316

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 177435382) is (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is CC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccc(C)cc2)[C@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)[C@H](NC(C)=O)[C@@H](OCc3ccc(C)cc3)[C@@H]2OCc2ccc(C)cc2)O[C@@H](C)[C@H]1OC(=O)CCC(C)=O.
What is the InChIKey of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is KGMMKXCXOVTPTJ-NMZUMOBISA-N. The full InChI is InChI=1S/C67H77N3O18/c1-38-16-24-45(25-17-38)33-80-60-54(37-83-66-63(82-35-47-28-20-40(3)21-29-47)62(88-57(76)31-23-42(5)72)59(43(6)85-66)87-56(75)30-22-41(4)71)86-64(58(68-44(7)73)61(60)81-34-46-26-18-39(2)19-27-46)70-55(74)32-53(65(77)78)69-67(79)84-36-52-50-14-10-8-12-48(50)49-13-9-11-15-51(49)52/h8-21,24-29,43,52-54,58-64,66H,22-23,30-37H2,1-7H3,(H,68,73)(H,69,79)(H,70,74)(H,77,78)/t43-,53-,54+,58+,59+,60+,61+,62+,63-,64+,66+/m0/s1.
What are the key properties of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 1212.36 g/mol, XLogP of 7.72, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 177435382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).