[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate

C53H66N12O15 — CID 163583542

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
SMILESCC(C)[C@H](NC(=O)c1cc(NC(=O)CCN2C(=O)C=CC2=O)cc(C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC=O)cc2)C(C)C)c1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC=O)cc1
InChIInChI=1S/C53H66N12O15/c1-30(2)44(50(75)61-39(7-5-20-56-52(54)77)48(73)59-36-13-9-32(10-14-36)26-79-28-66)63-46(71)34-23-35(25-38(24-34)58-41(68)19-22-65-42(69)17-18-43(65)70)47(72)64-45(31(3)4)51(76)62-40(8-6-21-57-53(55)78)49(74)60-37-15-11-33(12-16-37)27-80-29-67/h9-18,23-25,28-31,39-40,44-45H,5-8,19-22,26-27H2,1-4H3,(H,58,68)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,71)(H,64,72)(H3,54,56,77)(H3,55,57,78)/t39-,40-,44-,45-/m0/s1
InChIKeyGJOYJYUEQGZGSN-LMVPNCJUSA-N
MW1111.18 g/mol
LogP0.94
Rot. Bonds32

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate (PubChem CID 163583542) has the molecular formula C53H66N12O15 and a molecular weight of 1111.18 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
PubChem CID163583542
Molecular FormulaC53H66N12O15
Molecular Weight1111.18 g/mol
Exact Mass1110.48
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
SMILESCC(C)[C@H](NC(=O)c1cc(NC(=O)CCN2C(=O)C=CC2=O)cc(C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC=O)cc2)C(C)C)c1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC=O)cc1
InChIInChI=1S/C53H66N12O15/c1-30(2)44(50(75)61-39(7-5-20-56-52(54)77)48(73)59-36-13-9-32(10-14-36)26-79-28-66)63-46(71)34-23-35(25-38(24-34)58-41(68)19-22-65-42(69)17-18-43(65)70)47(72)64-45(31(3)4)51(76)62-40(8-6-21-57-53(55)78)49(74)60-37-15-11-33(12-16-37)27-80-29-67/h9-18,23-25,28-31,39-40,44-45H,5-8,19-22,26-27H2,1-4H3,(H,58,68)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,71)(H,64,72)(H3,54,56,77)(H3,55,57,78)/t39-,40-,44-,45-/m0/s1
InChIKeyGJOYJYUEQGZGSN-LMVPNCJUSA-N
XLogP0.94
TPSA403.92 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.18
LogP ≤ 50.94
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 138512651
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129179686
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 175618109
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate (CID 163583542) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate is CC(C)[C@H](NC(=O)c1cc(NC(=O)CCN2C(=O)C=CC2=O)cc(C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC=O)cc2)C(C)C)c1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC=O)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate?
The InChIKey is GJOYJYUEQGZGSN-LMVPNCJUSA-N. The full InChI is InChI=1S/C53H66N12O15/c1-30(2)44(50(75)61-39(7-5-20-56-52(54)77)48(73)59-36-13-9-32(10-14-36)26-79-28-66)63-46(71)34-23-35(25-38(24-34)58-41(68)19-22-65-42(69)17-18-43(65)70)47(72)64-45(31(3)4)51(76)62-40(8-6-21-57-53(55)78)49(74)60-37-15-11-33(12-16-37)27-80-29-67/h9-18,23-25,28-31,39-40,44-45H,5-8,19-22,26-27H2,1-4H3,(H,58,68)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,71)(H,64,72)(H3,54,56,77)(H3,55,57,78)/t39-,40-,44-,45-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate has a molecular weight of 1111.18 g/mol, XLogP of 0.94, 32 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate is sourced from PubChem (CID 163583542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).