benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate

C110H186N14O25 — CID 160808831

IUPACbenzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate
SMILESCC(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCCC(C)=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCOc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C110H186N14O25/c1-77(116-95(132)142-103(3,4)5)50-32-27-36-57-84(120-99(136)146-107(15,16)17)90(127)111-67-46-43-55-82(118-97(134)144-105(9,10)11)88(125)61-40-30-38-59-86(122-101(138)148-109(21,22)23)92(129)113-70-48-72-124(74-75-140-81-65-63-79(64-66-81)52-42-45-69-115-94(131)141-76-80-53-34-29-35-54-80)73-49-71-114-93(130)87(123-102(139)149-110(24,25)26)60-39-31-41-62-89(126)83(119-98(135)145-106(12,13)14)56-44-47-68-112-91(128)85(121-100(137)147-108(18,19)20)58-37-28-33-51-78(2)117-96(133)143-104(6,7)8/h29,34-35,53-54,63-66,82-87H,27-28,30-33,36-52,55-62,67-76H2,1-26H3,(H,111,127)(H,112,128)(H,113,129)(H,114,130)(H,115,131)(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,139)/t82-,83-,84-,85-,86-,87-/m0/s1
InChIKeyPUQPWRTWOGUOKE-VMIMMXSHSA-N
MW2104.77 g/mol
LogP19.29
Rot. Bonds65

About benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate

benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate (PubChem CID 160808831) has the molecular formula C110H186N14O25 and a molecular weight of 2104.77 g/mol. Its IUPAC name is benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate
PubChem CID160808831
Molecular FormulaC110H186N14O25
Molecular Weight2104.77 g/mol
Exact Mass2103.37
IUPAC Namebenzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate
SMILESCC(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCCC(C)=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCOc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C110H186N14O25/c1-77(116-95(132)142-103(3,4)5)50-32-27-36-57-84(120-99(136)146-107(15,16)17)90(127)111-67-46-43-55-82(118-97(134)144-105(9,10)11)88(125)61-40-30-38-59-86(122-101(138)148-109(21,22)23)92(129)113-70-48-72-124(74-75-140-81-65-63-79(64-66-81)52-42-45-69-115-94(131)141-76-80-53-34-29-35-54-80)73-49-71-114-93(130)87(123-102(139)149-110(24,25)26)60-39-31-41-62-89(126)83(119-98(135)145-106(12,13)14)56-44-47-68-112-91(128)85(121-100(137)147-108(18,19)20)58-37-28-33-51-78(2)117-96(133)143-104(6,7)8/h29,34-35,53-54,63-66,82-87H,27-28,30-33,36-52,55-62,67-76H2,1-26H3,(H,111,127)(H,112,128)(H,113,129)(H,114,130)(H,115,131)(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,139)/t82-,83-,84-,85-,86-,87-/m0/s1
InChIKeyPUQPWRTWOGUOKE-VMIMMXSHSA-N
XLogP19.29
TPSA508.64 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds65
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.77
LogP ≤ 519.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
CID 158658324
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
CID 159586590
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate (CID 160808831) is benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate is CC(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCCC(C)=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCOc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)=NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate?
The InChIKey is PUQPWRTWOGUOKE-VMIMMXSHSA-N. The full InChI is InChI=1S/C110H186N14O25/c1-77(116-95(132)142-103(3,4)5)50-32-27-36-57-84(120-99(136)146-107(15,16)17)90(127)111-67-46-43-55-82(118-97(134)144-105(9,10)11)88(125)61-40-30-38-59-86(122-101(138)148-109(21,22)23)92(129)113-70-48-72-124(74-75-140-81-65-63-79(64-66-81)52-42-45-69-115-94(131)141-76-80-53-34-29-35-54-80)73-49-71-114-93(130)87(123-102(139)149-110(24,25)26)60-39-31-41-62-89(126)83(119-98(135)145-106(12,13)14)56-44-47-68-112-91(128)85(121-100(137)147-108(18,19)20)58-37-28-33-51-78(2)117-96(133)143-104(6,7)8/h29,34-35,53-54,63-66,82-87H,27-28,30-33,36-52,55-62,67-76H2,1-26H3,(H,111,127)(H,112,128)(H,113,129)(H,114,130)(H,115,131)(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,139)/t82-,83-,84-,85-,86-,87-/m0/s1.
What are the key properties of benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate?
benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate has a molecular weight of 2104.77 g/mol, XLogP of 19.29, 65 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 160808831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).