(4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C188H184N12O23 — CID 161165697

IUPAC(4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.Nc1ccc(CO)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C57H56N4O6.2C50H49N3O6.C24H21NO4.C7H9NO/c1-66-46-34-30-44(31-35-46)57(42-19-7-3-8-20-42,43-21-9-4-10-22-43)58-36-16-15-27-52(54(63)59-45-32-28-41(38-62)29-33-45)60-55(64)53(37-40-17-5-2-6-18-40)61-56(65)67-39-51-49-25-13-11-23-47(49)48-24-12-14-26-50(48)51;2*1-58-39-30-28-38(29-31-39)50(36-19-7-3-8-20-36,37-21-9-4-10-22-37)51-32-16-15-27-45(48(55)56)52-47(54)46(33-35-17-5-2-6-18-35)53-49(57)59-34-44-42-25-13-11-23-40(42)41-24-12-14-26-43(41)44;26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;8-7-3-1-6(5-9)2-4-7/h2-14,17-26,28-35,51-53,58,62H,15-16,27,36-39H2,1H3,(H,59,63)(H,60,64)(H,61,65);2*2-14,17-26,28-31,44-46,51H,15-16,27,32-34H2,1H3,(H,52,54)(H,53,57)(H,55,56);1-13,21-22H,14-15H2,(H,25,28)(H,26,27);1-4,9H,5,8H2/t52?,53-;2*45?,46-;22-;/m0000./s1
InChIKeyUQMUEKVPLCCBTR-IEPAULPESA-N
MW2979.60 g/mol
LogP31.43
Rot. Bonds63

About (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

(4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 161165697) has the molecular formula C188H184N12O23 and a molecular weight of 2979.60 g/mol. Its IUPAC name is (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name(4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID161165697
Molecular FormulaC188H184N12O23
Molecular Weight2979.60 g/mol
Exact Mass2977.36
IUPAC Name(4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.Nc1ccc(CO)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C57H56N4O6.2C50H49N3O6.C24H21NO4.C7H9NO/c1-66-46-34-30-44(31-35-46)57(42-19-7-3-8-20-42,43-21-9-4-10-22-43)58-36-16-15-27-52(54(63)59-45-32-28-41(38-62)29-33-45)60-55(64)53(37-40-17-5-2-6-18-40)61-56(65)67-39-51-49-25-13-11-23-47(49)48-24-12-14-26-50(48)51;2*1-58-39-30-28-38(29-31-39)50(36-19-7-3-8-20-36,37-21-9-4-10-22-37)51-32-16-15-27-45(48(55)56)52-47(54)46(33-35-17-5-2-6-18-35)53-49(57)59-34-44-42-25-13-11-23-40(42)41-24-12-14-26-43(41)44;26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;8-7-3-1-6(5-9)2-4-7/h2-14,17-26,28-35,51-53,58,62H,15-16,27,36-39H2,1H3,(H,59,63)(H,60,64)(H,61,65);2*2-14,17-26,28-31,44-46,51H,15-16,27,32-34H2,1H3,(H,52,54)(H,53,57)(H,55,56);1-13,21-22H,14-15H2,(H,25,28)(H,26,27);1-4,9H,5,8H2/t52?,53-;2*45?,46-;22-;/m0000./s1
InChIKeyUQMUEKVPLCCBTR-IEPAULPESA-N
XLogP31.43
TPSA511.88 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds63
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002979.60
LogP ≤ 531.43
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 161165697) is (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(NCCCCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.Nc1ccc(CO)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UQMUEKVPLCCBTR-IEPAULPESA-N. The full InChI is InChI=1S/C57H56N4O6.2C50H49N3O6.C24H21NO4.C7H9NO/c1-66-46-34-30-44(31-35-46)57(42-19-7-3-8-20-42,43-21-9-4-10-22-43)58-36-16-15-27-52(54(63)59-45-32-28-41(38-62)29-33-45)60-55(64)53(37-40-17-5-2-6-18-40)61-56(65)67-39-51-49-25-13-11-23-47(49)48-24-12-14-26-50(48)51;2*1-58-39-30-28-38(29-31-39)50(36-19-7-3-8-20-36,37-21-9-4-10-22-37)51-32-16-15-27-45(48(55)56)52-47(54)46(33-35-17-5-2-6-18-35)53-49(57)59-34-44-42-25-13-11-23-40(42)41-24-12-14-26-43(41)44;26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;8-7-3-1-6(5-9)2-4-7/h2-14,17-26,28-35,51-53,58,62H,15-16,27,36-39H2,1H3,(H,59,63)(H,60,64)(H,61,65);2*2-14,17-26,28-31,44-46,51H,15-16,27,32-34H2,1H3,(H,52,54)(H,53,57)(H,55,56);1-13,21-22H,14-15H2,(H,25,28)(H,26,27);1-4,9H,5,8H2/t52?,53-;2*45?,46-;22-;/m0000./s1.
What are the key properties of (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
(4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 2979.60 g/mol, XLogP of 31.43, 63 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;bis(2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid);9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 161165697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).