tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate

C58H64N6O12 — CID 166964581

IUPACtert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC(=O)NCC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C58H64N6O12/c1-58(2,3)76-55(70)49(64-52(67)32-62-57(72)75-36-47-44-25-13-9-21-40(44)41-22-10-14-26-45(41)47)28-29-50(65)60-31-51(66)63-48(54(69)61-33-53(68)73-34-37-17-5-4-6-18-37)27-15-16-30-59-56(71)74-35-46-42-23-11-7-19-38(42)39-20-8-12-24-43(39)46/h4-14,17-26,46-49H,15-16,27-36H2,1-3H3,(H,59,71)(H,60,65)(H,61,69)(H,62,72)(H,63,66)(H,64,67)
InChIKeyOLQBSNDTYRNZRA-UHFFFAOYSA-N
MW1037.18 g/mol
LogP6.30
Rot. Bonds24

About tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate

tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 166964581) has the molecular formula C58H64N6O12 and a molecular weight of 1037.18 g/mol. Its IUPAC name is tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
PubChem CID166964581
Molecular FormulaC58H64N6O12
Molecular Weight1037.18 g/mol
Exact Mass1036.46
IUPAC Nametert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC(=O)NCC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C58H64N6O12/c1-58(2,3)76-55(70)49(64-52(67)32-62-57(72)75-36-47-44-25-13-9-21-40(44)41-22-10-14-26-45(41)47)28-29-50(65)60-31-51(66)63-48(54(69)61-33-53(68)73-34-37-17-5-4-6-18-37)27-15-16-30-59-56(71)74-35-46-42-23-11-7-19-38(42)39-20-8-12-24-43(39)46/h4-14,17-26,46-49H,15-16,27-36H2,1-3H3,(H,59,71)(H,60,65)(H,61,69)(H,62,72)(H,63,66)(H,64,67)
InChIKeyOLQBSNDTYRNZRA-UHFFFAOYSA-N
XLogP6.30
TPSA245.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.18
LogP ≤ 56.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

ditert-butyl 2-[[2-[[4-[[4-[[2-[[2-[[2-[[5-[[1,5-bis[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423894
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate
CID 166964600
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 59575430
ditert-butyl (2S)-2-[[6-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 156756777
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 71101129
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
CID 165053014
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate (CID 166964581) is tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)C(CCC(=O)NCC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?
The InChIKey is OLQBSNDTYRNZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N6O12/c1-58(2,3)76-55(70)49(64-52(67)32-62-57(72)75-36-47-44-25-13-9-21-40(44)41-22-10-14-26-45(41)47)28-29-50(65)60-31-51(66)63-48(54(69)61-33-53(68)73-34-37-17-5-4-6-18-37)27-15-16-30-59-56(71)74-35-46-42-23-11-7-19-38(42)39-20-8-12-24-43(39)46/h4-14,17-26,46-49H,15-16,27-36H2,1-3H3,(H,59,71)(H,60,65)(H,61,69)(H,62,72)(H,63,66)(H,64,67).
What are the key properties of tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate?
tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 1037.18 g/mol, XLogP of 6.30, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 166964581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).