(2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C50H75N13O18S2 — CID 11804419

About (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11804419) has the molecular formula C50H75N13O18S2 and a molecular weight of 1210.36 g/mol. Its IUPAC name is (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 11804419
• Molecular Formula: C50H75N13O18S2
• Molecular Weight: 1210.36 g/mol
• Exact Mass: 1209.48
• IUPAC Name: (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H](N[C@H](C=O)CO)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C50H75N13O18S2/c1-25(67)40-47(77)56-29(6-2-3-15-51)41(71)59-33(22-66)43(73)57-31(19-39(53)70)48(78)63-17-5-8-37(63)49(79)62-16-4-7-36(62)46(76)55-30(13-14-38(52)69)42(72)60-35(24-83-82-23-34(45(75)61-40)54-27(20-64)21-65)44(74)58-32(50(80)81)18-26-9-11-28(68)12-10-26/h9-12,20,25,27,29-37,40,54,65-68H,2-8,13-19,21-24,51H2,1H3,(H2,52,69)(H2,53,70)(H,55,76)(H,56,77)(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,61,75)(H,80,81)/t25-,27-,29+,30+,31+,32+,33+,34+,35+,36+,37+,40+/m1/s1
• InChIKey: SHZYFHRMKYDOBP-XVYUVPOOSA-N
• XLogP: -7.05
• TPSA: 503.84 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.36
LogP ≤ 5	-7.05
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11804419) is (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@@H](O)[C@@H]1NC(=O)[C@@H](N[C@H](C=O)CO)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is SHZYFHRMKYDOBP-XVYUVPOOSA-N. The full InChI is InChI=1S/C50H75N13O18S2/c1-25(67)40-47(77)56-29(6-2-3-15-51)41(71)59-33(22-66)43(73)57-31(19-39(53)70)48(78)63-17-5-8-37(63)49(79)62-16-4-7-36(62)46(76)55-30(13-14-38(52)69)42(72)60-35(24-83-82-23-34(45(75)61-40)54-27(20-64)21-65)44(74)58-32(50(80)81)18-26-9-11-28(68)12-10-26/h9-12,20,25,27,29-37,40,54,65-68H,2-8,13-19,21-24,51H2,1H3,(H2,52,69)(H2,53,70)(H,55,76)(H,56,77)(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,61,75)(H,80,81)/t25-,27-,29+,30+,31+,32+,33+,34+,35+,36+,37+,40+/m1/s1.

What are the key properties of (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1210.36 g/mol, XLogP of -7.05, 20 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-29-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-21-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacontane-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11804419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).