(2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C57H80N12O17 — CID 11355323

About (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11355323) has the molecular formula C57H80N12O17 and a molecular weight of 1205.33 g/mol. Its IUPAC name is (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 11355323
• Molecular Formula: C57H80N12O17
• Molecular Weight: 1205.33 g/mol
• Exact Mass: 1204.58
• IUPAC Name: (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)[C@H](N)CO)C/C=C\C[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]2CCCN2C1=O
• InChI: InChI=1S/C57H80N12O17/c1-4-30(2)45-56(84)69-25-11-17-43(69)55(83)68-24-10-16-42(68)53(81)62-38(22-23-44(59)74)49(77)61-36(48(76)64-40(57(85)86)27-33-18-20-34(73)21-19-33)14-8-9-15-37(60-47(75)35(58)28-70)50(78)67-46(31(3)72)54(82)63-39(26-32-12-6-5-7-13-32)51(79)65-41(29-71)52(80)66-45/h5-9,12-13,18-21,30-31,35-43,45-46,70-73H,4,10-11,14-17,22-29,58H2,1-3H3,(H2,59,74)(H,60,75)(H,61,77)(H,62,81)(H,63,82)(H,64,76)(H,65,79)(H,66,80)(H,67,78)(H,85,86)/b9-8-/t30-,31+,35+,36+,37+,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
• InChIKey: LLIHGWHMPGEPIC-GOBKHZITSA-N
• XLogP: -4.52
• TPSA: 460.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.33
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11355323) is (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)[C@H](N)CO)C/C=C\C[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]2CCCN2C1=O.

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

The InChIKey is LLIHGWHMPGEPIC-GOBKHZITSA-N. The full InChI is InChI=1S/C57H80N12O17/c1-4-30(2)45-56(84)69-25-11-17-43(69)55(83)68-24-10-16-42(68)53(81)62-38(22-23-44(59)74)49(77)61-36(48(76)64-40(57(85)86)27-33-18-20-34(73)21-19-33)14-8-9-15-37(60-47(75)35(58)28-70)50(78)67-46(31(3)72)54(82)63-39(26-32-12-6-5-7-13-32)51(79)65-41(29-71)52(80)66-45/h5-9,12-13,18-21,30-31,35-43,45-46,70-73H,4,10-11,14-17,22-29,58H2,1-3H3,(H2,59,74)(H,60,75)(H,61,77)(H,62,81)(H,63,82)(H,64,76)(H,65,79)(H,66,80)(H,67,78)(H,85,86)/b9-8-/t30-,31+,35+,36+,37+,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1.

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

(2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1205.33 g/mol, XLogP of -4.52, 17 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11355323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).