[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate

C54H60N12O10 — CID 158333398

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(Cc3ccc4c(c3)OCO4)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H60N12O10/c1-33(2)49(63-46(68)12-5-4-6-24-65-47(69)21-22-48(65)70)41(67)26-37(10-8-23-56-53(55)72)52(71)60-39-17-13-35(14-18-39)30-74-54(73)64(27-36-15-19-42-43(25-36)76-32-75-42)29-44-61-50(38-16-20-45-57-31-58-66(45)28-38)51(62-44)40-11-7-9-34(3)59-40/h7,9,11,13-22,25,28,31,33,37,49H,4-6,8,10,12,23-24,26-27,29-30,32H2,1-3H3,(H,60,71)(H,61,62)(H,63,68)(H3,55,56,72)/t37-,49+/m1/s1
InChIKeyGQHAULWGRHFTRE-MWPKEWJOSA-N
MW1037.15 g/mol
LogP6.15
Rot. Bonds25

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 158333398) has the molecular formula C54H60N12O10 and a molecular weight of 1037.15 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID158333398
Molecular FormulaC54H60N12O10
Molecular Weight1037.15 g/mol
Exact Mass1036.46
IUPAC Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(Cc3ccc4c(c3)OCO4)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H60N12O10/c1-33(2)49(63-46(68)12-5-4-6-24-65-47(69)21-22-48(65)70)41(67)26-37(10-8-23-56-53(55)72)52(71)60-39-17-13-35(14-18-39)30-74-54(73)64(27-36-15-19-42-43(25-36)76-32-75-42)29-44-61-50(38-16-20-45-57-31-58-66(45)28-38)51(62-44)40-11-7-9-34(3)59-40/h7,9,11,13-22,25,28,31,33,37,49H,4-6,8,10,12,23-24,26-27,29-30,32H2,1-3H3,(H,60,71)(H,61,62)(H,63,68)(H3,55,56,72)/t37-,49+/m1/s1
InChIKeyGQHAULWGRHFTRE-MWPKEWJOSA-N
XLogP6.15
TPSA287.53 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.15
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2-methyl-3-phenylphenyl)methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 161290921
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 139569389
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 139569297
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 5-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 8-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158156161
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 149109340
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-oxopentyl)carbamate
CID 160694947
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[2-[(2-fluorophenoxy)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
CID 166923607
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157435063

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (CID 158333398) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate is Cc1cccc(-c2[nH]c(CN(Cc3ccc4c(c3)OCO4)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is GQHAULWGRHFTRE-MWPKEWJOSA-N. The full InChI is InChI=1S/C54H60N12O10/c1-33(2)49(63-46(68)12-5-4-6-24-65-47(69)21-22-48(65)70)41(67)26-37(10-8-23-56-53(55)72)52(71)60-39-17-13-35(14-18-39)30-74-54(73)64(27-36-15-19-42-43(25-36)76-32-75-42)29-44-61-50(38-16-20-45-57-31-58-66(45)28-38)51(62-44)40-11-7-9-34(3)59-40/h7,9,11,13-22,25,28,31,33,37,49H,4-6,8,10,12,23-24,26-27,29-30,32H2,1-3H3,(H,60,71)(H,61,62)(H,63,68)(H3,55,56,72)/t37-,49+/m1/s1.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 1037.15 g/mol, XLogP of 6.15, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 158333398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).