(5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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

C62H84N14O14S — CID 58592371

IUPAC(5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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)N[C@H](CC(=O)O)C(=O)NCCN[C@@H](CCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(N)=O)CC2)cc1
InChIInChI=1S/C62H84N14O14S/c1-38-12-2-3-14-42(38)73-60(89)69-41-24-21-39(22-25-41)34-51(79)70-44(16-7-9-31-67-50(78)26-23-40-13-11-29-64-36-40)57(86)71-45(17-10-20-52(80)81)58(87)76-62(27-28-62)59(88)72-46(35-53(82)83)56(85)68-33-32-65-43(55(63)84)15-6-8-30-66-49(77)19-5-4-18-48-54-47(37-91-48)74-61(90)75-54/h2-3,11-14,21-26,29,36,43-48,54,65H,4-10,15-20,27-28,30-35,37H2,1H3,(H2,63,84)(H,66,77)(H,67,78)(H,68,85)(H,70,79)(H,71,86)(H,72,88)(H,76,87)(H,80,81)(H,82,83)(H2,69,73,89)(H2,74,75,90)/b26-23+/t43-,44-,45-,46+,47+,48+,54+/m0/s1
InChIKeyPZEYUMBJRGYQAO-RZHMNROFSA-N
MW1281.50 g/mol
LogP1.98
Rot. Bonds40

About (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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 58592371) has the molecular formula C62H84N14O14S and a molecular weight of 1281.50 g/mol. Its IUPAC name is (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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 CID58592371
Molecular FormulaC62H84N14O14S
Molecular Weight1281.50 g/mol
Exact Mass1280.60
IUPAC Name(5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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)N[C@H](CC(=O)O)C(=O)NCCN[C@@H](CCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(N)=O)CC2)cc1
InChIInChI=1S/C62H84N14O14S/c1-38-12-2-3-14-42(38)73-60(89)69-41-24-21-39(22-25-41)34-51(79)70-44(16-7-9-31-67-50(78)26-23-40-13-11-29-64-36-40)57(86)71-45(17-10-20-52(80)81)58(87)76-62(27-28-62)59(88)72-46(35-53(82)83)56(85)68-33-32-65-43(55(63)84)15-6-8-30-66-49(77)19-5-4-18-48-54-47(37-91-48)74-61(90)75-54/h2-3,11-14,21-26,29,36,43-48,54,65H,4-10,15-20,27-28,30-35,37H2,1H3,(H2,63,84)(H,66,77)(H,67,78)(H,68,85)(H,70,79)(H,71,86)(H,72,88)(H,76,87)(H,80,81)(H,82,83)(H2,69,73,89)(H2,74,75,90)/b26-23+/t43-,44-,45-,46+,47+,48+,54+/m0/s1
InChIKeyPZEYUMBJRGYQAO-RZHMNROFSA-N
XLogP1.98
TPSA428.57 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.50
LogP ≤ 51.98
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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 58592371) is (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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)N[C@H](CC(=O)O)C(=O)NCCN[C@@H](CCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(N)=O)CC2)cc1.
What is the InChIKey of (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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 PZEYUMBJRGYQAO-RZHMNROFSA-N. The full InChI is InChI=1S/C62H84N14O14S/c1-38-12-2-3-14-42(38)73-60(89)69-41-24-21-39(22-25-41)34-51(79)70-44(16-7-9-31-67-50(78)26-23-40-13-11-29-64-36-40)57(86)71-45(17-10-20-52(80)81)58(87)76-62(27-28-62)59(88)72-46(35-53(82)83)56(85)68-33-32-65-43(55(63)84)15-6-8-30-66-49(77)19-5-4-18-48-54-47(37-91-48)74-61(90)75-54/h2-3,11-14,21-26,29,36,43-48,54,65H,4-10,15-20,27-28,30-35,37H2,1H3,(H2,63,84)(H,66,77)(H,67,78)(H,68,85)(H,70,79)(H,71,86)(H,72,88)(H,76,87)(H,80,81)(H,82,83)(H2,69,73,89)(H2,74,75,90)/b26-23+/t43-,44-,45-,46+,47+,48+,54+/m0/s1.
What are the key properties of (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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 1281.50 g/mol, XLogP of 1.98, 40 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[1-[[(2R)-1-[2-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]ethylamino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]cyclopropyl]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 58592371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).