(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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

C77H117N15O26P2 — CID 71509365

IUPAC(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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)CCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C77H117N15O26P2/c1-54-14-3-4-16-58(54)91-75(107)87-57-24-21-55(22-25-57)52-69(100)89-60(18-6-10-38-80-62(93)26-23-56-15-12-36-79-53-56)72(104)90-61(19-11-20-70(101)102)73(105)92-76(33-7-2-8-34-76)74(106)86-43-47-118-51-50-117-45-41-84-66(97)30-29-65(96)83-40-44-115-48-49-116-46-42-85-67(98)31-32-68(99)88-59(71(78)103)17-5-9-37-81-63(94)27-28-64(95)82-39-13-35-77(108,119(109,110)111)120(112,113)114/h3-4,12,14-16,21-26,36,53,59-61,108H,2,5-11,13,17-20,27-35,37-52H2,1H3,(H2,78,103)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,85,98)(H,86,106)(H,88,99)(H,89,100)(H,90,104)(H,92,105)(H,101,102)(H2,87,91,107)(H2,109,110,111)(H2,112,113,114)/b26-23+/t59-,60-,61-/m0/s1
InChIKeyUBQUGCYRBXRTBH-CDMIVXFISA-N
MW1730.81 g/mol
LogP0.65
Rot. Bonds61

About (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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 71509365) has the molecular formula C77H117N15O26P2 and a molecular weight of 1730.81 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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 CID71509365
Molecular FormulaC77H117N15O26P2
Molecular Weight1730.81 g/mol
Exact Mass1729.78
IUPAC Name(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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)CCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C77H117N15O26P2/c1-54-14-3-4-16-58(54)91-75(107)87-57-24-21-55(22-25-57)52-69(100)89-60(18-6-10-38-80-62(93)26-23-56-15-12-36-79-53-56)72(104)90-61(19-11-20-70(101)102)73(105)92-76(33-7-2-8-34-76)74(106)86-43-47-118-51-50-117-45-41-84-66(97)30-29-65(96)83-40-44-115-48-49-116-46-42-85-67(98)31-32-68(99)88-59(71(78)103)17-5-9-37-81-63(94)27-28-64(95)82-39-13-35-77(108,119(109,110)111)120(112,113)114/h3-4,12,14-16,21-26,36,53,59-61,108H,2,5-11,13,17-20,27-35,37-52H2,1H3,(H2,78,103)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,85,98)(H,86,106)(H,88,99)(H,89,100)(H,90,104)(H,92,105)(H,101,102)(H2,87,91,107)(H2,109,110,111)(H2,112,113,114)/b26-23+/t59-,60-,61-/m0/s1
InChIKeyUBQUGCYRBXRTBH-CDMIVXFISA-N
XLogP0.65
TPSA626.72 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds61
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.81
LogP ≤ 50.65
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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 71509365) is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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)CCC(=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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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 UBQUGCYRBXRTBH-CDMIVXFISA-N. The full InChI is InChI=1S/C77H117N15O26P2/c1-54-14-3-4-16-58(54)91-75(107)87-57-24-21-55(22-25-57)52-69(100)89-60(18-6-10-38-80-62(93)26-23-56-15-12-36-79-53-56)72(104)90-61(19-11-20-70(101)102)73(105)92-76(33-7-2-8-34-76)74(106)86-43-47-118-51-50-117-45-41-84-66(97)30-29-65(96)83-40-44-115-48-49-116-46-42-85-67(98)31-32-68(99)88-59(71(78)103)17-5-9-37-81-63(94)27-28-64(95)82-39-13-35-77(108,119(109,110)111)120(112,113)114/h3-4,12,14-16,21-26,36,53,59-61,108H,2,5-11,13,17-20,27-35,37-52H2,1H3,(H2,78,103)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,85,98)(H,86,106)(H,88,99)(H,89,100)(H,90,104)(H,92,105)(H,101,102)(H2,87,91,107)(H2,109,110,111)(H2,112,113,114)/b26-23+/t59-,60-,61-/m0/s1.
What are the key properties of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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 1730.81 g/mol, XLogP of 0.65, 61 rotatable bonds, 20 hydrogen bond donors, and 22 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-[[4-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4-oxobutanoyl]amino]-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 71509365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).