(2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C58H82N12O17 — CID 15976224

About (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 15976224) has the molecular formula C58H82N12O17 and a molecular weight of 1219.36 g/mol. Its IUPAC name is (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 15976224
• Molecular Formula: C58H82N12O17
• Molecular Weight: 1219.36 g/mol
• Exact Mass: 1218.59
• IUPAC Name: (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-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)CC/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/C58H82N12O17/c1-4-31(2)46-57(85)70-26-12-18-44(70)56(84)69-25-11-17-43(69)54(82)63-39(23-24-45(60)75)50(78)62-37(49(77)65-41(58(86)87)28-34-19-21-35(74)22-20-34)15-9-6-10-16-38(61-48(76)36(59)29-71)51(79)68-47(32(3)73)55(83)64-40(27-33-13-7-5-8-14-33)52(80)66-42(30-72)53(81)67-46/h5-9,13-14,19-22,31-32,36-44,46-47,71-74H,4,10-12,15-18,23-30,59H2,1-3H3,(H2,60,75)(H,61,76)(H,62,78)(H,63,82)(H,64,83)(H,65,77)(H,66,80)(H,67,81)(H,68,79)(H,86,87)/b9-6-/t31-,32-,36+,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1
• InChIKey: ZSQWAEYIQRTVRN-MCHOBHKLSA-N
• XLogP: -4.13
• TPSA: 460.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.36
LogP ≤ 5	-4.13
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,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 15976224) is (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-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)CC/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,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZSQWAEYIQRTVRN-MCHOBHKLSA-N. The full InChI is InChI=1S/C58H82N12O17/c1-4-31(2)46-57(85)70-26-12-18-44(70)56(84)69-25-11-17-43(69)54(82)63-39(23-24-45(60)75)50(78)62-37(49(77)65-41(58(86)87)28-34-19-21-35(74)22-20-34)15-9-6-10-16-38(61-48(76)36(59)29-71)51(79)68-47(32(3)73)55(83)64-40(27-33-13-7-5-8-14-33)52(80)66-42(30-72)53(81)67-46/h5-9,13-14,19-22,31-32,36-44,46-47,71-74H,4,10-12,15-18,23-30,59H2,1-3H3,(H2,60,75)(H,61,76)(H,62,78)(H,63,82)(H,64,83)(H,65,77)(H,66,80)(H,67,81)(H,68,79)(H,86,87)/b9-6-/t31-,32-,36+,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1.

What are the key properties of (2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(3S,9S,12S,15S,18S,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1219.36 g/mol, XLogP of -4.13, 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,21S,24Z,27S,30S,33S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-30-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,29,32-octaoxo-1,7,10,13,16,19,28,31-octazatricyclo[31.3.0.03,7]hexatriacont-24-ene-27-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 15976224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).