3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine

C132H181N17O23S5 — CID 159711713

About 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine

3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine (PubChem CID 159711713) has the molecular formula C132H181N17O23S5 and a molecular weight of 2534.33 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine
• PubChem CID: 159711713
• Molecular Formula: C132H181N17O23S5
• Molecular Weight: 2534.33 g/mol
• Exact Mass: 2532.21
• IUPAC Name: 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine
• SMILES: CCCCN(CCSSc1ccccn1)C(=O)CC[C@H]1C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.CCCCNCCS.CCCCNCCSSc1ccccn1.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C63H82N8O11S2.C52H66N6O12.C11H18N2S2.C6H15NS/c1-7-8-32-71(33-34-83-84-55-23-15-17-30-64-55)56(76)29-28-52-54(75)39-45(35-43-24-26-47(73)27-25-43)59(78)67-50(37-46-40-66-49-22-13-12-21-48(46)49)53(74)38-44(20-14-16-31-65-62(81)82-63(3,4)5)58(77)69-57(41(2)72)60(79)68-51(61(80)70(52)6)36-42-18-10-9-11-19-42;1-31(59)46-49(67)56-41(26-32-13-7-6-8-14-32)50(68)58(5)42(22-23-45(63)64)44(62)29-35(25-33-18-20-37(60)21-19-33)48(66)55-40(27-36-30-54-39-17-10-9-16-38(36)39)43(61)28-34(47(65)57-46)15-11-12-24-53-51(69)70-52(2,3)4;1-2-3-7-12-9-10-14-15-11-6-4-5-8-13-11;1-2-3-4-7-5-6-8/h9-13,15,17-19,21-27,30,40-41,44-45,50-52,57,66,72-73H,7-8,14,16,20,28-29,31-39H2,1-6H3,(H,65,81)(H,67,78)(H,68,79)(H,69,77);6-10,13-14,16-21,30-31,34-35,40-42,46,54,59-60H,11-12,15,22-29H2,1-5H3,(H,53,69)(H,55,66)(H,56,67)(H,57,65)(H,63,64);4-6,8,12H,2-3,7,9-10H2,1H3;7-8H,2-6H2,1H3/t41-,44-,45-,50-,51+,52+,57+;31-,34-,35-,40-,41+,42+,46+;;/m11../s1
• InChIKey: MYXPNNLLOFMKPI-FGBPLNEZSA-N
• XLogP: 16.47
• TPSA: 580.11 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2534.33
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine?

The IUPAC name of 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine (CID 159711713) is 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine.

What is the SMILES notation for 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine?

The canonical SMILES for 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine is CCCCN(CCSSc1ccccn1)C(=O)CC[C@H]1C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.CCCCNCCS.CCCCNCCSSc1ccccn1.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine?

The InChIKey is MYXPNNLLOFMKPI-FGBPLNEZSA-N. The full InChI is InChI=1S/C63H82N8O11S2.C52H66N6O12.C11H18N2S2.C6H15NS/c1-7-8-32-71(33-34-83-84-55-23-15-17-30-64-55)56(76)29-28-52-54(75)39-45(35-43-24-26-47(73)27-25-43)59(78)67-50(37-46-40-66-49-22-13-12-21-48(46)49)53(74)38-44(20-14-16-31-65-62(81)82-63(3,4)5)58(77)69-57(41(2)72)60(79)68-51(61(80)70(52)6)36-42-18-10-9-11-19-42;1-31(59)46-49(67)56-41(26-32-13-7-6-8-14-32)50(68)58(5)42(22-23-45(63)64)44(62)29-35(25-33-18-20-37(60)21-19-33)48(66)55-40(27-36-30-54-39-17-10-9-16-38(36)39)43(61)28-34(47(65)57-46)15-11-12-24-53-51(69)70-52(2,3)4;1-2-3-7-12-9-10-14-15-11-6-4-5-8-13-11;1-2-3-4-7-5-6-8/h9-13,15,17-19,21-27,30,40-41,44-45,50-52,57,66,72-73H,7-8,14,16,20,28-29,31-39H2,1-6H3,(H,65,81)(H,67,78)(H,68,79)(H,69,77);6-10,13-14,16-21,30-31,34-35,40-42,46,54,59-60H,11-12,15,22-29H2,1-5H3,(H,53,69)(H,55,66)(H,56,67)(H,57,65)(H,63,64);4-6,8,12H,2-3,7,9-10H2,1H3;7-8H,2-6H2,1H3/t41-,44-,45-,50-,51+,52+,57+;31-,34-,35-,40-,41+,42+,46+;;/m11../s1.

What are the key properties of 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine?

3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine has a molecular weight of 2534.33 g/mol, XLogP of 16.47, 51 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11R,14R,17R)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-17-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid;2-(butylamino)ethanethiol;tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-18-[3-[butyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]-3-oxopropyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate;N-[2-(pyridin-2-yldisulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 159711713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).