N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide

C74H108N14O14S2 — CID 58668809

IUPACN-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)C(=O)NCc2ccc(/C(N)=N/[H])cc2)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C74H108N14O14S2/c75-69(76)59-31-27-55(28-32-59)49-83-71(93)61(85-73(95)63(47-53-17-5-1-6-18-53)87-103(97,98)51-57-21-9-3-10-22-57)25-13-15-39-79-65(89)35-37-67(91)81-41-43-101-45-46-102-44-42-82-68(92)38-36-66(90)80-40-16-14-26-62(72(94)84-50-56-29-33-60(34-30-56)70(77)78)86-74(96)64(48-54-19-7-2-8-20-54)88-104(99,100)52-58-23-11-4-12-24-58/h3-4,9-12,21-24,27-34,53-54,61-64,87-88H,1-2,5-8,13-20,25-26,35-52H2,(H3,75,76)(H3,77,78)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,96)/t61-,62-,63+,64+/m0/s1
InChIKeyRMMFOCKCRZZPKG-WRPPCOEXSA-N
MW1481.90 g/mol
LogP4.47
Rot. Bonds49

About N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide

N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 58668809) has the molecular formula C74H108N14O14S2 and a molecular weight of 1481.90 g/mol. Its IUPAC name is N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide
PubChem CID58668809
Molecular FormulaC74H108N14O14S2
Molecular Weight1481.90 g/mol
Exact Mass1480.76
IUPAC NameN-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)C(=O)NCc2ccc(/C(N)=N/[H])cc2)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C74H108N14O14S2/c75-69(76)59-31-27-55(28-32-59)49-83-71(93)61(85-73(95)63(47-53-17-5-1-6-18-53)87-103(97,98)51-57-21-9-3-10-22-57)25-13-15-39-79-65(89)35-37-67(91)81-41-43-101-45-46-102-44-42-82-68(92)38-36-66(90)80-40-16-14-26-62(72(94)84-50-56-29-33-60(34-30-56)70(77)78)86-74(96)64(48-54-19-7-2-8-20-54)88-104(99,100)52-58-23-11-4-12-24-58/h3-4,9-12,21-24,27-34,53-54,61-64,87-88H,1-2,5-8,13-20,25-26,35-52H2,(H3,75,76)(H3,77,78)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,96)/t61-,62-,63+,64+/m0/s1
InChIKeyRMMFOCKCRZZPKG-WRPPCOEXSA-N
XLogP4.47
TPSA443.34 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds49
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.90
LogP ≤ 54.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide?
The IUPAC name of N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide (CID 58668809) is N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide?
The canonical SMILES for N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)C(=O)NCc2ccc(/C(N)=N/[H])cc2)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide?
The InChIKey is RMMFOCKCRZZPKG-WRPPCOEXSA-N. The full InChI is InChI=1S/C74H108N14O14S2/c75-69(76)59-31-27-55(28-32-59)49-83-71(93)61(85-73(95)63(47-53-17-5-1-6-18-53)87-103(97,98)51-57-21-9-3-10-22-57)25-13-15-39-79-65(89)35-37-67(91)81-41-43-101-45-46-102-44-42-82-68(92)38-36-66(90)80-40-16-14-26-62(72(94)84-50-56-29-33-60(34-30-56)70(77)78)86-74(96)64(48-54-19-7-2-8-20-54)88-104(99,100)52-58-23-11-4-12-24-58/h3-4,9-12,21-24,27-34,53-54,61-64,87-88H,1-2,5-8,13-20,25-26,35-52H2,(H3,75,76)(H3,77,78)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,96)/t61-,62-,63+,64+/m0/s1.
What are the key properties of N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide?
N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 1481.90 g/mol, XLogP of 4.47, 49 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 58668809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).