(3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid

C73H104N18O18S — CID 175636498

About (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid

(3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid (PubChem CID 175636498) has the molecular formula C73H104N18O18S and a molecular weight of 1553.81 g/mol. Its IUPAC name is (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid
• PubChem CID: 175636498
• Molecular Formula: C73H104N18O18S
• Molecular Weight: 1553.81 g/mol
• Exact Mass: 1552.75
• IUPAC Name: (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid
• SMILES: CCN[C@@H](CC(=O)O)C(=O)N[C@H]1CCSCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C73H104N18O18S/c1-10-76-51(30-59(96)97)68(104)83-49-21-23-110-24-22-50(67(103)91-61(40(9)92)62(74)98)84-69(105)55(28-42-32-78-47-18-14-12-16-45(42)47)89-73(109)60(38(6)7)90-72(108)53(26-37(4)5)87-66(102)48(19-20-58(94)95)82-57(93)34-79-64(100)52(25-36(2)3)86-71(107)56(29-43-33-75-35-80-43)88-70(106)54(85-63(99)39(8)81-65(49)101)27-41-31-77-46-17-13-11-15-44(41)46/h11-18,31-33,35-40,48-56,60-61,76-78,92H,10,19-30,34H2,1-9H3,(H2,74,98)(H,75,80)(H,79,100)(H,81,101)(H,82,93)(H,83,104)(H,84,105)(H,85,99)(H,86,107)(H,87,102)(H,88,106)(H,89,109)(H,90,108)(H,91,103)(H,94,95)(H,96,97)/t39-,40+,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
• InChIKey: UQAYGHVEAFPMJR-DFHZFCJYSA-N
• XLogP: -1.67
• TPSA: 559.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.81
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid (CID 175636498) is (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid is CCN[C@@H](CC(=O)O)C(=O)N[C@H]1CCSCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

The InChIKey is UQAYGHVEAFPMJR-DFHZFCJYSA-N. The full InChI is InChI=1S/C73H104N18O18S/c1-10-76-51(30-59(96)97)68(104)83-49-21-23-110-24-22-50(67(103)91-61(40(9)92)62(74)98)84-69(105)55(28-42-32-78-47-18-14-12-16-45(42)47)89-73(109)60(38(6)7)90-72(108)53(26-37(4)5)87-66(102)48(19-20-58(94)95)82-57(93)34-79-64(100)52(25-36(2)3)86-71(107)56(29-43-33-75-35-80-43)88-70(106)54(85-63(99)39(8)81-65(49)101)27-41-31-77-46-17-13-11-15-44(41)46/h11-18,31-33,35-40,48-56,60-61,76-78,92H,10,19-30,34H2,1-9H3,(H2,74,98)(H,75,80)(H,79,100)(H,81,101)(H,82,93)(H,83,104)(H,84,105)(H,85,99)(H,86,107)(H,87,102)(H,88,106)(H,89,109)(H,90,108)(H,91,103)(H,94,95)(H,96,97)/t39-,40+,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1.

What are the key properties of (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

(3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid has a molecular weight of 1553.81 g/mol, XLogP of -1.67, 24 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1-thia-5,8,11,14,17,20,23,26,29,32-decazacyclohexatriacont-34-yl]amino]-3-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 175636498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).