[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C58H82N10O22S — CID 176791342

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NC(=O)C[C@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCC=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C58H82N10O22S/c1-42(2)52(55(74)66-48(9-7-19-61-56(59)75)54(73)64-45-13-11-43(12-14-45)41-89-58(76)90-47-17-15-46(16-18-47)68(77)78)67-51(71)38-49(65-50(70)10-6-4-5-8-44-39-62-57(63-40-44)91(3,79)80)53(72)60-20-22-81-24-26-83-28-30-85-32-34-87-36-37-88-35-33-86-31-29-84-27-25-82-23-21-69/h11-18,21,39-40,42,48-49,52H,4,6-7,9-10,19-20,22-38,41H2,1-3H3,(H,60,72)(H,64,73)(H,65,70)(H,66,74)(H,67,71)(H3,59,61,75)/t48-,49-,52-/m0/s1
InChIKeyZTAMTNBQRXEBAY-UTKVXIIXSA-N
MW1303.41 g/mol
LogP1.06
Rot. Bonds48

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 176791342) has the molecular formula C58H82N10O22S and a molecular weight of 1303.41 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID176791342
Molecular FormulaC58H82N10O22S
Molecular Weight1303.41 g/mol
Exact Mass1302.53
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NC(=O)C[C@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCC=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C58H82N10O22S/c1-42(2)52(55(74)66-48(9-7-19-61-56(59)75)54(73)64-45-13-11-43(12-14-45)41-89-58(76)90-47-17-15-46(16-18-47)68(77)78)67-51(71)38-49(65-50(70)10-6-4-5-8-44-39-62-57(63-40-44)91(3,79)80)53(72)60-20-22-81-24-26-83-28-30-85-32-34-87-36-37-88-35-33-86-31-29-84-27-25-82-23-21-69/h11-18,21,39-40,42,48-49,52H,4,6-7,9-10,19-20,22-38,41H2,1-3H3,(H,60,72)(H,64,73)(H,65,70)(H,66,74)(H,67,71)(H3,59,61,75)/t48-,49-,52-/m0/s1
InChIKeyZTAMTNBQRXEBAY-UTKVXIIXSA-N
XLogP1.06
TPSA430.12 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.41
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118265178
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-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 (4-nitrophenyl) carbonate
CID 176800025
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 166770909
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]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-oxopentanoic acid
CID 175468326
[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate
CID 170120455
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-(3-methylidenecyclooctyl)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 171825264
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118902763
[4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 172948272
methyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 168877557

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 176791342) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)C[C@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCC=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is ZTAMTNBQRXEBAY-UTKVXIIXSA-N. The full InChI is InChI=1S/C58H82N10O22S/c1-42(2)52(55(74)66-48(9-7-19-61-56(59)75)54(73)64-45-13-11-43(12-14-45)41-89-58(76)90-47-17-15-46(16-18-47)68(77)78)67-51(71)38-49(65-50(70)10-6-4-5-8-44-39-62-57(63-40-44)91(3,79)80)53(72)60-20-22-81-24-26-83-28-30-85-32-34-87-36-37-88-35-33-86-31-29-84-27-25-82-23-21-69/h11-18,21,39-40,42,48-49,52H,4,6-7,9-10,19-20,22-38,41H2,1-3H3,(H,60,72)(H,64,73)(H,65,70)(H,66,74)(H,67,71)(H3,59,61,75)/t48-,49-,52-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1303.41 g/mol, XLogP of 1.06, 48 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 176791342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).