(4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid

C74H114N12O20 — CID 10898595

About (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid

(4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid (PubChem CID 10898595) has the molecular formula C74H114N12O20 and a molecular weight of 1491.79 g/mol. Its IUPAC name is (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 10898595
• Molecular Formula: C74H114N12O20
• Molecular Weight: 1491.79 g/mol
• Exact Mass: 1490.83
• IUPAC Name: (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)CCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@H]1Cc2ccc(cc2)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C74H114N12O20/c1-42(2)19-15-13-11-9-8-10-12-14-16-20-49(89)41-59(91)77-52(32-35-60(92)93)66(97)78-51(21-17-37-75)65(96)81-56-40-47-25-29-50(30-26-47)106-74(105)63(44(5)6)84-69(100)55(39-46-23-27-48(88)28-24-46)82-67(98)53(31-34-58(76)90)79-71(102)57-22-18-38-86(57)73(104)62(43(3)4)83-68(99)54(33-36-61(94)95)80-72(103)64(45(7)87)85-70(56)101/h23-30,42-45,49,51-57,62-64,87-89H,8-22,31-41,75H2,1-7H3,(H2,76,90)(H,77,91)(H,78,97)(H,79,102)(H,80,103)(H,81,96)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,92,93)(H,94,95)/t45-,49?,51-,52+,53+,54+,55-,56+,57+,62-,63+,64-/m1/s1
• InChIKey: YSVUCLAEKACKML-LHDBKQSGSA-N
• XLogP: 1.58
• TPSA: 512.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.79
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid (CID 10898595) is (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid is CC(C)CCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@H]1Cc2ccc(cc2)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid?

The InChIKey is YSVUCLAEKACKML-LHDBKQSGSA-N. The full InChI is InChI=1S/C74H114N12O20/c1-42(2)19-15-13-11-9-8-10-12-14-16-20-49(89)41-59(91)77-52(32-35-60(92)93)66(97)78-51(21-17-37-75)65(96)81-56-40-47-25-29-50(30-26-47)106-74(105)63(44(5)6)84-69(100)55(39-46-23-27-48(88)28-24-46)82-67(98)53(31-34-58(76)90)79-71(102)57-22-18-38-86(57)73(104)62(43(3)4)83-68(99)54(33-36-61(94)95)80-72(103)64(45(7)87)85-70(56)101/h23-30,42-45,49,51-57,62-64,87-89H,8-22,31-41,75H2,1-7H3,(H2,76,90)(H,77,91)(H,78,97)(H,79,102)(H,80,103)(H,81,96)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,92,93)(H,94,95)/t45-,49?,51-,52+,53+,54+,55-,56+,57+,62-,63+,64-/m1/s1.

What are the key properties of (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid?

(4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid has a molecular weight of 1491.79 g/mol, XLogP of 1.58, 36 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 10898595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).