(5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide

C96H120N18O17S2 — CID 159608382

About (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide

(5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide (PubChem CID 159608382) has the molecular formula C96H120N18O17S2 and a molecular weight of 1862.26 g/mol. Its IUPAC name is (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide
• PubChem CID: 159608382
• Molecular Formula: C96H120N18O17S2
• Molecular Weight: 1862.26 g/mol
• Exact Mass: 1860.85
• IUPAC Name: (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide
• SMILES: C#CCCC(=O)N[C@H](C(=O)C[C@@H]1CSCc2ccccc2CSC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCNC(=O)CCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC1=O)C(C)C
• InChI: InChI=1S/C96H120N18O17S2/c1-7-9-30-85(121)112-87(55(3)4)82(118)41-63-51-132-49-59-23-13-14-24-60(59)50-133-52-77(111-89(124)57(6)36-79(115)75(44-83(97)119)107-91(63)126)94(129)110-76(37-58-21-11-10-12-22-58)93(128)109-74(42-65-47-100-54-105-65)81(117)43-68(56(5)8-2)92(127)108-73(39-62-45-103-70-27-16-15-25-66(62)70)80(116)40-61(38-64-46-99-53-104-64)90(125)106-72(88(98)123)28-17-18-34-102-84(120)31-20-35-101-71-29-19-26-67-69(71)48-114(96(67)131)78-32-33-86(122)113-95(78)130/h1,10-16,19,21-27,29,45-47,53-57,61,63,68,72-78,87,101,103H,8-9,17-18,20,28,30-44,48-52H2,2-6H3,(H2,97,119)(H2,98,123)(H,99,104)(H,100,105)(H,102,120)(H,106,125)(H,107,126)(H,108,127)(H,109,128)(H,110,129)(H,111,124)(H,112,121)(H,113,122,130)/t56-,57+,61+,63+,68?,72-,73-,74-,75-,76-,77+,78?,87-/m0/s1
• InChIKey: TUWRMTOCQNLDJG-UFHQDNKBSA-N
• XLogP: 5.20
• TPSA: 538.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1862.26
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

The IUPAC name of (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide (CID 159608382) is (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide.

What is the SMILES notation for (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

The canonical SMILES for (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide is C#CCCC(=O)N[C@H](C(=O)C[C@@H]1CSCc2ccccc2CSC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCNC(=O)CCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)CC(=O)[C@H](CC(N)=O)NC1=O)C(C)C.

What is the InChIKey of (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

The InChIKey is TUWRMTOCQNLDJG-UFHQDNKBSA-N. The full InChI is InChI=1S/C96H120N18O17S2/c1-7-9-30-85(121)112-87(55(3)4)82(118)41-63-51-132-49-59-23-13-14-24-60(59)50-133-52-77(111-89(124)57(6)36-79(115)75(44-83(97)119)107-91(63)126)94(129)110-76(37-58-21-11-10-12-22-58)93(128)109-74(42-65-47-100-54-105-65)81(117)43-68(56(5)8-2)92(127)108-73(39-62-45-103-70-27-16-15-25-66(62)70)80(116)40-61(38-64-46-99-53-104-64)90(125)106-72(88(98)123)28-17-18-34-102-84(120)31-20-35-101-71-29-19-26-67-69(71)48-114(96(67)131)78-32-33-86(122)113-95(78)130/h1,10-16,19,21-27,29,45-47,53-57,61,63,68,72-78,87,101,103H,8-9,17-18,20,28,30-44,48-52H2,2-6H3,(H2,97,119)(H2,98,123)(H,99,104)(H,100,105)(H,102,120)(H,106,125)(H,107,126)(H,108,127)(H,109,128)(H,110,129)(H,111,124)(H,112,121)(H,113,122,130)/t56-,57+,61+,63+,68?,72-,73-,74-,75-,76-,77+,78?,87-/m0/s1.

What are the key properties of (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

(5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide has a molecular weight of 1862.26 g/mol, XLogP of 5.20, 45 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,11S,14S)-N-[(2S)-1-[[(2S,6S)-5-[[(2S,5R)-6-[[(2S)-1-amino-6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoylamino]-1-oxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-8-methyl-14-[(3S)-4-methyl-2-oxo-3-(pent-4-ynoylamino)pentyl]-7,10,13-trioxo-3,16-dithia-6,12-diazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide is sourced from PubChem (CID 159608382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).