(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C82H128N18O27P2 — CID 135291949

IUPAC(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCN(N)/C=C(\N)COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C82H128N18O27P2/c1-58-16-3-4-18-63(58)98-79(114)94-62-27-24-59(25-28-62)54-73(107)96-65(20-6-11-39-88-68(102)29-26-60-17-14-37-86-55-60)76(111)97-66(21-13-23-74(108)109)77(112)99-81(34-8-2-9-35-81)78(113)92-44-49-126-53-52-125-47-42-90-70(104)31-30-69(103)89-41-46-123-50-51-124-48-43-91-71(105)32-33-72(106)95-64(75(84)110)19-5-10-38-87-67(101)22-7-12-45-100(85)56-61(83)57-127-80(115)93-40-15-36-82(116,128(117,118)119)129(120,121)122/h3-4,14,16-18,24-29,37,55-56,64-66,116H,2,5-13,15,19-23,30-36,38-54,57,83,85H2,1H3,(H2,84,110)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,113)(H,93,115)(H,95,106)(H,96,107)(H,97,111)(H,99,112)(H,108,109)(H2,94,98,114)(H2,117,118,119)(H2,120,121,122)/b29-26+,61-56-/t64-,65-,66-/m0/s1
InChIKeyFGKDLCQIQUZIRE-UMVFZBLNSA-N
MW1859.97 g/mol
LogP0.62
Rot. Bonds66

About (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 135291949) has the molecular formula C82H128N18O27P2 and a molecular weight of 1859.97 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
PubChem CID135291949
Molecular FormulaC82H128N18O27P2
Molecular Weight1859.97 g/mol
Exact Mass1858.87
IUPAC Name(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCN(N)/C=C(\N)COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C82H128N18O27P2/c1-58-16-3-4-18-63(58)98-79(114)94-62-27-24-59(25-28-62)54-73(107)96-65(20-6-11-39-88-68(102)29-26-60-17-14-37-86-55-60)76(111)97-66(21-13-23-74(108)109)77(112)99-81(34-8-2-9-35-81)78(113)92-44-49-126-53-52-125-47-42-90-70(104)31-30-69(103)89-41-46-123-50-51-124-48-43-91-71(105)32-33-72(106)95-64(75(84)110)19-5-10-38-87-67(101)22-7-12-45-100(85)56-61(83)57-127-80(115)93-40-15-36-82(116,128(117,118)119)129(120,121)122/h3-4,14,16-18,24-29,37,55-56,64-66,116H,2,5-13,15,19-23,30-36,38-54,57,83,85H2,1H3,(H2,84,110)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,113)(H,93,115)(H,95,106)(H,96,107)(H,97,111)(H,99,112)(H,108,109)(H2,94,98,114)(H2,117,118,119)(H2,120,121,122)/b29-26+,61-56-/t64-,65-,66-/m0/s1
InChIKeyFGKDLCQIQUZIRE-UMVFZBLNSA-N
XLogP0.62
TPSA691.23 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds66
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.97
LogP ≤ 50.62
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 135291949) is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCN(N)/C=C(\N)COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(N)=O)CCCCC2)cc1.
What is the InChIKey of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The InChIKey is FGKDLCQIQUZIRE-UMVFZBLNSA-N. The full InChI is InChI=1S/C82H128N18O27P2/c1-58-16-3-4-18-63(58)98-79(114)94-62-27-24-59(25-28-62)54-73(107)96-65(20-6-11-39-88-68(102)29-26-60-17-14-37-86-55-60)76(111)97-66(21-13-23-74(108)109)77(112)99-81(34-8-2-9-35-81)78(113)92-44-49-126-53-52-125-47-42-90-70(104)31-30-69(103)89-41-46-123-50-51-124-48-43-91-71(105)32-33-72(106)95-64(75(84)110)19-5-10-38-87-67(101)22-7-12-45-100(85)56-61(83)57-127-80(115)93-40-15-36-82(116,128(117,118)119)129(120,121)122/h3-4,14,16-18,24-29,37,55-56,64-66,116H,2,5-13,15,19-23,30-36,38-54,57,83,85H2,1H3,(H2,84,110)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,113)(H,93,115)(H,95,106)(H,96,107)(H,97,111)(H,99,112)(H,108,109)(H2,94,98,114)(H2,117,118,119)(H2,120,121,122)/b29-26+,61-56-/t64-,65-,66-/m0/s1.
What are the key properties of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 1859.97 g/mol, XLogP of 0.62, 66 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[5-[amino-[(Z)-2-amino-3-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyloxy]prop-1-enyl]amino]pentanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 135291949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).