(5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

C76H121N17O18S2 — CID 168830810

About (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

(5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid (PubChem CID 168830810) has the molecular formula C76H121N17O18S2 and a molecular weight of 1625.04 g/mol. Its IUPAC name is (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid.

Molecular Properties

• Compound Name: (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
• PubChem CID: 168830810
• Molecular Formula: C76H121N17O18S2
• Molecular Weight: 1625.04 g/mol
• Exact Mass: 1623.85
• IUPAC Name: (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
• SMILES: CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(C(=O)C(CNCCN)CNCCN)CC1)C(=O)N[C@H]1CSCc2cccc(c2)CSCC(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C76H121N17O18S2/c1-3-4-17-56(84-65(97)23-22-64(96)82-26-11-36-109-38-40-111-41-39-110-37-12-27-83-66(98)46-90-32-34-91(35-33-90)73(104)55(44-80-28-24-77)45-81-29-25-78)68(99)87-59-49-112-47-53-15-8-16-54(42-53)48-113-50-60(76(107)108)88-70(101)58(43-52-13-6-5-7-14-52)86-69(100)57(20-21-63(79)95)85-72(103)67(51(2)94)89-71(102)61-18-9-30-92(61)75(106)62-19-10-31-93(62)74(59)105/h5-8,13-16,42,51,55-62,67,80-81,94H,3-4,9-12,17-41,43-50,77-78H2,1-2H3,(H2,79,95)(H,82,96)(H,83,98)(H,84,97)(H,85,103)(H,86,100)(H,87,99)(H,88,101)(H,89,102)(H,107,108)/t51-,56+,57+,58+,59+,60?,61+,62+,67+/m1/s1
• InChIKey: GXERGWWGHQTLIW-PRLKJMGBSA-N
• XLogP: -3.08
• TPSA: 501.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.04
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The IUPAC name of (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid (CID 168830810) is (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid.

What is the SMILES notation for (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The canonical SMILES for (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid is CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(C(=O)C(CNCCN)CNCCN)CC1)C(=O)N[C@H]1CSCc2cccc(c2)CSCC(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The InChIKey is GXERGWWGHQTLIW-PRLKJMGBSA-N. The full InChI is InChI=1S/C76H121N17O18S2/c1-3-4-17-56(84-65(97)23-22-64(96)82-26-11-36-109-38-40-111-41-39-110-37-12-27-83-66(98)46-90-32-34-91(35-33-90)73(104)55(44-80-28-24-77)45-81-29-25-78)68(99)87-59-49-112-47-53-15-8-16-54(42-53)48-113-50-60(76(107)108)88-70(101)58(43-52-13-6-5-7-14-52)86-69(100)57(20-21-63(79)95)85-72(103)67(51(2)94)89-71(102)61-18-9-30-92(61)75(106)62-19-10-31-93(62)74(59)105/h5-8,13-16,42,51,55-62,67,80-81,94H,3-4,9-12,17-41,43-50,77-78H2,1-2H3,(H2,79,95)(H,82,96)(H,83,98)(H,84,97)(H,85,103)(H,86,100)(H,87,99)(H,88,101)(H,89,102)(H,107,108)/t51-,56+,57+,58+,59+,60?,61+,62+,67+/m1/s1.

What are the key properties of (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

(5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid has a molecular weight of 1625.04 g/mol, XLogP of -3.08, 41 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S,17S,20S,23S,26S)-5-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]piperazin-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid is sourced from PubChem (CID 168830810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).