(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide

C45H73N7O15S — CID 58193340

IUPAC(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)C(CO)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C45H73N7O15S/c46-13-16-60-18-20-62-22-24-64-26-28-66-29-27-65-25-23-63-21-19-61-17-15-50-42(55)33-67-32-41(54)49-14-5-4-8-40(45(57)51-30-36-9-11-38(12-10-36)43(47)48)52-44(56)39(31-53)35-68(58,59)34-37-6-2-1-3-7-37/h1-3,6-7,9-12,39-40,53H,4-5,8,13-35,46H2,(H3,47,48)(H,49,54)(H,50,55)(H,51,57)(H,52,56)/t39?,40-/m0/s1
InChIKeyNLEDHGXVMXIQCO-YFCYKHDGSA-N
MW984.18 g/mol
LogP-1.21
Rot. Bonds43

About (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide

(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide (PubChem CID 58193340) has the molecular formula C45H73N7O15S and a molecular weight of 984.18 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
PubChem CID58193340
Molecular FormulaC45H73N7O15S
Molecular Weight984.18 g/mol
Exact Mass983.49
IUPAC Name(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)C(CO)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C45H73N7O15S/c46-13-16-60-18-20-62-22-24-64-26-28-66-29-27-65-25-23-63-21-19-61-17-15-50-42(55)33-67-32-41(54)49-14-5-4-8-40(45(57)51-30-36-9-11-38(12-10-36)43(47)48)52-44(56)39(31-53)35-68(58,59)34-37-6-2-1-3-7-37/h1-3,6-7,9-12,39-40,53H,4-5,8,13-35,46H2,(H3,47,48)(H,49,54)(H,50,55)(H,51,57)(H,52,56)/t39?,40-/m0/s1
InChIKeyNLEDHGXVMXIQCO-YFCYKHDGSA-N
XLogP-1.21
TPSA320.50 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.18
LogP ≤ 5-1.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
The IUPAC name of (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide (CID 58193340) is (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide.
What is the SMILES notation for (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
The canonical SMILES for (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)C(CO)CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
The InChIKey is NLEDHGXVMXIQCO-YFCYKHDGSA-N. The full InChI is InChI=1S/C45H73N7O15S/c46-13-16-60-18-20-62-22-24-64-26-28-66-29-27-65-25-23-63-21-19-61-17-15-50-42(55)33-67-32-41(54)49-14-5-4-8-40(45(57)51-30-36-9-11-38(12-10-36)43(47)48)52-44(56)39(31-53)35-68(58,59)34-37-6-2-1-3-7-37/h1-3,6-7,9-12,39-40,53H,4-5,8,13-35,46H2,(H3,47,48)(H,49,54)(H,50,55)(H,51,57)(H,52,56)/t39?,40-/m0/s1.
What are the key properties of (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide has a molecular weight of 984.18 g/mol, XLogP of -1.21, 43 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide is sourced from PubChem (CID 58193340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).