(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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid

C74H114N12O19 — CID 10909436

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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid (PubChem CID 10909436) has the molecular formula C74H114N12O19 and a molecular weight of 1475.79 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)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 10909436
• Molecular Formula: C74H114N12O19
• Molecular Weight: 1475.79 g/mol
• Exact Mass: 1474.83
• 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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCC(C)CCCCCCCCCCCCC(=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](CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C74H114N12O19/c1-7-44(4)22-18-16-14-12-10-11-13-15-17-19-25-60(90)77-53(35-38-61(91)92)66(96)79-52(23-20-40-75)65(95)82-57-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)56(42-47-26-30-49(88)31-27-47)83-68(98)54(34-37-59(76)89)80-71(101)58-24-21-41-86(58)73(103)51(9-3)78-67(97)55(36-39-62(93)94)81-72(102)64(46(6)87)85-70(57)100/h26-33,44-46,51-58,63-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,97)(H,79,96)(H,80,101)(H,81,102)(H,82,95)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t44?,45-,46+,51+,52+,53-,54-,55-,56+,57-,58-,63-,64+/m0/s1
• InChIKey: LLUAWRSJAINQIE-MTXJPGHWSA-N
• XLogP: 2.75
• TPSA: 492.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.79
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid (CID 10909436) 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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid is CCC(C)CCCCCCCCCCCCC(=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](CC)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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is LLUAWRSJAINQIE-MTXJPGHWSA-N. The full InChI is InChI=1S/C74H114N12O19/c1-7-44(4)22-18-16-14-12-10-11-13-15-17-19-25-60(90)77-53(35-38-61(91)92)66(96)79-52(23-20-40-75)65(95)82-57-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)56(42-47-26-30-49(88)31-27-47)83-68(98)54(34-37-59(76)89)80-71(101)58-24-21-41-86(58)73(103)51(9-3)78-67(97)55(36-39-62(93)94)81-72(102)64(46(6)87)85-70(57)100/h26-33,44-46,51-58,63-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,97)(H,79,96)(H,80,101)(H,81,102)(H,82,95)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t44?,45-,46+,51+,52+,53-,54-,55-,56+,57-,58-,63-,64+/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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1475.79 g/mol, XLogP of 2.75, 37 rotatable bonds, 15 hydrogen bond donors, and 18 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)-19-ethyl-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)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-(14-methylhexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10909436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).