benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate

C69H79N23O14 — CID 89009546

IUPACbenzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C(CCNOCc5cc(NC(=O)c6nc(NC(=O)c7cc(NOCc8nc(NC(=O)C(CCN)NC(=O)OCc9ccccc9)cn8C)cn7C)cn6C)cn5C)NC(=O)OCc5ccccc5)cn4C)cn3C)cn2C)cc1C=O
InChIInChI=1S/C69H79N23O14/c1-85-28-43(23-48(85)36-93)72-63(96)52-25-45(30-87(52)3)73-64(97)53-26-46(31-88(53)4)75-67(100)60-79-56(34-91(60)7)82-62(95)51(77-69(102)104-38-42-17-13-10-14-18-42)20-22-71-105-39-49-24-44(29-86(49)2)74-66(99)59-80-57(35-92(59)8)83-65(98)54-27-47(32-89(54)5)84-106-40-58-78-55(33-90(58)6)81-61(94)50(19-21-70)76-68(101)103-37-41-15-11-9-12-16-41/h9-18,23-36,50-51,71,84H,19-22,37-40,70H2,1-8H3,(H,72,96)(H,73,97)(H,74,99)(H,75,100)(H,76,101)(H,77,102)(H,81,94)(H,82,95)(H,83,98)
InChIKeyBYJWWWVULOBWEU-UHFFFAOYSA-N
MW1454.54 g/mol
LogP5.12
Rot. Bonds33

About benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 89009546) has the molecular formula C69H79N23O14 and a molecular weight of 1454.54 g/mol. Its IUPAC name is benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID89009546
Molecular FormulaC69H79N23O14
Molecular Weight1454.54 g/mol
Exact Mass1453.62
IUPAC Namebenzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C(CCNOCc5cc(NC(=O)c6nc(NC(=O)c7cc(NOCc8nc(NC(=O)C(CCN)NC(=O)OCc9ccccc9)cn8C)cn7C)cn6C)cn5C)NC(=O)OCc5ccccc5)cn4C)cn3C)cn2C)cc1C=O
InChIInChI=1S/C69H79N23O14/c1-85-28-43(23-48(85)36-93)72-63(96)52-25-45(30-87(52)3)73-64(97)53-26-46(31-88(53)4)75-67(100)60-79-56(34-91(60)7)82-62(95)51(77-69(102)104-38-42-17-13-10-14-18-42)20-22-71-105-39-49-24-44(29-86(49)2)74-66(99)59-80-57(35-92(59)8)83-65(98)54-27-47(32-89(54)5)84-106-40-58-78-55(33-90(58)6)81-61(94)50(19-21-70)76-68(101)103-37-41-15-11-9-12-16-41/h9-18,23-36,50-51,71,84H,19-22,37-40,70H2,1-8H3,(H,72,96)(H,73,97)(H,74,99)(H,75,100)(H,76,101)(H,77,102)(H,81,94)(H,82,95)(H,83,98)
InChIKeyBYJWWWVULOBWEU-UHFFFAOYSA-N
XLogP5.12
TPSA444.08 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.54
LogP ≤ 55.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate (CID 89009546) is benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C(CCNOCc5cc(NC(=O)c6nc(NC(=O)c7cc(NOCc8nc(NC(=O)C(CCN)NC(=O)OCc9ccccc9)cn8C)cn7C)cn6C)cn5C)NC(=O)OCc5ccccc5)cn4C)cn3C)cn2C)cc1C=O.
What is the InChIKey of benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is BYJWWWVULOBWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79N23O14/c1-85-28-43(23-48(85)36-93)72-63(96)52-25-45(30-87(52)3)73-64(97)53-26-46(31-88(53)4)75-67(100)60-79-56(34-91(60)7)82-62(95)51(77-69(102)104-38-42-17-13-10-14-18-42)20-22-71-105-39-49-24-44(29-86(49)2)74-66(99)59-80-57(35-92(59)8)83-65(98)54-27-47(32-89(54)5)84-106-40-58-78-55(33-90(58)6)81-61(94)50(19-21-70)76-68(101)103-37-41-15-11-9-12-16-41/h9-18,23-36,50-51,71,84H,19-22,37-40,70H2,1-8H3,(H,72,96)(H,73,97)(H,74,99)(H,75,100)(H,76,101)(H,77,102)(H,81,94)(H,82,95)(H,83,98).
What are the key properties of benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 1454.54 g/mol, XLogP of 5.12, 33 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-amino-1-[[2-[[[5-[[2-[[5-[[[4-[[2-[[5-[[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]oxymethyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]oxymethyl]-1-methylimidazol-4-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89009546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).