(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C49H50N2O10 — CID 67143065

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C49H50N2O10/c1-49(2,3)61-46(54)50-26-14-13-23-43(45(52)53)51(47(55)58-29-41-37-19-9-5-15-33(37)34-16-6-10-20-38(34)41)28-31-24-25-32(57-4)27-44(31)60-48(56)59-30-42-39-21-11-7-17-35(39)36-18-8-12-22-40(36)42/h5-12,15-22,24-25,27,41-43H,13-14,23,26,28-30H2,1-4H3,(H,50,54)(H,52,53)/t43-/m0/s1
InChIKeyXQEJYVQFPXBQOZ-QLKFWGTOSA-N
MW826.94 g/mol
LogP9.92
Rot. Bonds15

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 67143065) has the molecular formula C49H50N2O10 and a molecular weight of 826.94 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID67143065
Molecular FormulaC49H50N2O10
Molecular Weight826.94 g/mol
Exact Mass826.35
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C49H50N2O10/c1-49(2,3)61-46(54)50-26-14-13-23-43(45(52)53)51(47(55)58-29-41-37-19-9-5-15-33(37)34-16-6-10-20-38(34)41)28-31-24-25-32(57-4)27-44(31)60-48(56)59-30-42-39-21-11-7-17-35(39)36-18-8-12-22-40(36)42/h5-12,15-22,24-25,27,41-43H,13-14,23,26,28-30H2,1-4H3,(H,50,54)(H,52,53)/t43-/m0/s1
InChIKeyXQEJYVQFPXBQOZ-QLKFWGTOSA-N
XLogP9.92
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
(2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 46910280
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 138114651
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid
CID 11060939
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid
CID 177339905
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 67143065) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is XQEJYVQFPXBQOZ-QLKFWGTOSA-N. The full InChI is InChI=1S/C49H50N2O10/c1-49(2,3)61-46(54)50-26-14-13-23-43(45(52)53)51(47(55)58-29-41-37-19-9-5-15-33(37)34-16-6-10-20-38(34)41)28-31-24-25-32(57-4)27-44(31)60-48(56)59-30-42-39-21-11-7-17-35(39)36-18-8-12-22-40(36)42/h5-12,15-22,24-25,27,41-43H,13-14,23,26,28-30H2,1-4H3,(H,50,54)(H,52,53)/t43-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 826.94 g/mol, XLogP of 9.92, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 67143065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).