(4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid

C72H110N12O20 — CID 100977820

About (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid (PubChem CID 100977820) has the molecular formula C72H110N12O20 and a molecular weight of 1463.74 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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 100977820
• Molecular Formula: C72H110N12O20
• Molecular Weight: 1463.74 g/mol
• Exact Mass: 1462.80
• IUPAC Name: (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCC(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@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43+,44+,48?,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1
• InChIKey: CUOJDWBMJMRDHN-LUZUGCRASA-N
• XLogP: 1.08
• TPSA: 512.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.74
LogP ≤ 5	1.08
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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid (CID 100977820) is (4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCC(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@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is CUOJDWBMJMRDHN-LUZUGCRASA-N. The full InChI is InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43+,44+,48?,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid?

(4S)-5-[[(2R)-5-amino-1-[[(4S,7R,10S,13S,19R,22S,25R,28S)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1463.74 g/mol, XLogP of 1.08, 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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-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-hydroxyhexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 100977820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).