ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate

C72H115N5O14S — CID 10329054

IUPACditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C72H115N5O14S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-43-65(81)87-50-54(89-66(82)44-34-32-30-28-26-24-22-20-18-16-14-12-10-2)52-92-53-61(77-70(86)88-51-59-57-41-37-35-39-55(57)56-40-36-38-42-58(56)59)68(84)75-48-63(79)73-47-62(78)74-49-64(80)76-60(69(85)91-72(6,7)8)45-46-67(83)90-71(3,4)5/h35-42,54,59-61H,9-34,43-53H2,1-8H3,(H,73,79)(H,74,78)(H,75,84)(H,76,80)(H,77,86)/t54-,60+,61+/m1/s1
InChIKeyKRTNVUVIBPIXAR-YRKJMIOLSA-N
MW1306.80 g/mol
LogP13.34
Rot. Bonds50

About ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate

ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate (PubChem CID 10329054) has the molecular formula C72H115N5O14S and a molecular weight of 1306.80 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate
PubChem CID10329054
Molecular FormulaC72H115N5O14S
Molecular Weight1306.80 g/mol
Exact Mass1305.82
IUPAC Nameditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C72H115N5O14S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-43-65(81)87-50-54(89-66(82)44-34-32-30-28-26-24-22-20-18-16-14-12-10-2)52-92-53-61(77-70(86)88-51-59-57-41-37-35-39-55(57)56-40-36-38-42-58(56)59)68(84)75-48-63(79)73-47-62(78)74-49-64(80)76-60(69(85)91-72(6,7)8)45-46-67(83)90-71(3,4)5/h35-42,54,59-61H,9-34,43-53H2,1-8H3,(H,73,79)(H,74,78)(H,75,84)(H,76,80)(H,77,86)/t54-,60+,61+/m1/s1
InChIKeyKRTNVUVIBPIXAR-YRKJMIOLSA-N
XLogP13.34
TPSA259.93 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.80
LogP ≤ 513.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate with MolForge

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Related Compounds

[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 10486041
[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
CID 89428020
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
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10350902
(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10485905
[(2R)-3-[(2R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87390692
butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 171419290
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
CID 10677660
tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 134242248
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736229

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate (CID 10329054) is ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate?
The InChIKey is KRTNVUVIBPIXAR-YRKJMIOLSA-N. The full InChI is InChI=1S/C72H115N5O14S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-43-65(81)87-50-54(89-66(82)44-34-32-30-28-26-24-22-20-18-16-14-12-10-2)52-92-53-61(77-70(86)88-51-59-57-41-37-35-39-55(57)56-40-36-38-42-58(56)59)68(84)75-48-63(79)73-47-62(78)74-49-64(80)76-60(69(85)91-72(6,7)8)45-46-67(83)90-71(3,4)5/h35-42,54,59-61H,9-34,43-53H2,1-8H3,(H,73,79)(H,74,78)(H,75,84)(H,76,80)(H,77,86)/t54-,60+,61+/m1/s1.
What are the key properties of ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate has a molecular weight of 1306.80 g/mol, XLogP of 13.34, 50 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 10329054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).