5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate

C66H100N4O19 — CID 159903041

IUPAC5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate
SMILESCC(C)[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C66H100N4O19/c1-42(2)49(61(79)69-52(40-58(76)89-66(13,14)15)62(80)70(16)43(3)59(77)67-28-30-82-32-34-84-36-35-83-33-31-81-29-27-55(73)87-64(7,8)9)39-53(71)51(25-26-54(72)86-63(4,5)6)68-60(78)44(38-57(75)88-65(10,11)12)37-56(74)85-41-50-47-23-19-17-21-45(47)46-22-18-20-24-48(46)50/h17-24,42-44,49-52H,25-41H2,1-16H3,(H,67,77)(H,68,78)(H,69,79)/t43-,44+,49-,51-,52+/m0/s1
InChIKeyQKKCOBOIVQWXPP-NEIRIBLDSA-N
MW1253.53 g/mol
LogP6.90
Rot. Bonds37

About 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate

5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate (PubChem CID 159903041) has the molecular formula C66H100N4O19 and a molecular weight of 1253.53 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate
PubChem CID159903041
Molecular FormulaC66H100N4O19
Molecular Weight1253.53 g/mol
Exact Mass1252.70
IUPAC Name5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate
SMILESCC(C)[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C66H100N4O19/c1-42(2)49(61(79)69-52(40-58(76)89-66(13,14)15)62(80)70(16)43(3)59(77)67-28-30-82-32-34-84-36-35-83-33-31-81-29-27-55(73)87-64(7,8)9)39-53(71)51(25-26-54(72)86-63(4,5)6)68-60(78)44(38-57(75)88-65(10,11)12)37-56(74)85-41-50-47-23-19-17-21-45(47)46-22-18-20-24-48(46)50/h17-24,42-44,49-52H,25-41H2,1-16H3,(H,67,77)(H,68,78)(H,69,79)/t43-,44+,49-,51-,52+/m0/s1
InChIKeyQKKCOBOIVQWXPP-NEIRIBLDSA-N
XLogP6.90
TPSA293.10 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.53
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate with MolForge

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Related Compounds

tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
tert-butyl (4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctanoate
CID 158134277
tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 167610436
tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586428
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 59247920
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628
5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154437993
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
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

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate (CID 159903041) is 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate is CC(C)[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate?
The InChIKey is QKKCOBOIVQWXPP-NEIRIBLDSA-N. The full InChI is InChI=1S/C66H100N4O19/c1-42(2)49(61(79)69-52(40-58(76)89-66(13,14)15)62(80)70(16)43(3)59(77)67-28-30-82-32-34-84-36-35-83-33-31-81-29-27-55(73)87-64(7,8)9)39-53(71)51(25-26-54(72)86-63(4,5)6)68-60(78)44(38-57(75)88-65(10,11)12)37-56(74)85-41-50-47-23-19-17-21-45(47)46-22-18-20-24-48(46)50/h17-24,42-44,49-52H,25-41H2,1-16H3,(H,67,77)(H,68,78)(H,69,79)/t43-,44+,49-,51-,52+/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate?
5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate has a molecular weight of 1253.53 g/mol, XLogP of 6.90, 37 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-[[(4S,7S)-8-methyl-7-[[(2R)-1-[methyl-[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxononan-4-yl]carbamoyl]pentanedioate is sourced from PubChem (CID 159903041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).