(3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid

C75H105N19O19 — CID 170255213

About (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid

(3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid (PubChem CID 170255213) has the molecular formula C75H105N19O19 and a molecular weight of 1576.78 g/mol. Its IUPAC name is (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid
• PubChem CID: 170255213
• Molecular Formula: C75H105N19O19
• Molecular Weight: 1576.78 g/mol
• Exact Mass: 1575.78
• IUPAC Name: (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid
• SMILES: CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NCC)CCC(=O)N2CCC(C(=O)NC(C(N)=O)C(C)O)(CC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC1=O
• InChI: InChI=1S/C75H105N19O19/c1-9-15-49-68(107)91-61(39(5)6)73(112)90-55(30-43-34-80-48-19-14-12-17-46(43)48)72(111)93-75(74(113)92-62(41(8)95)63(76)102)24-26-94(27-25-75)58(97)22-20-51(86-69(108)52(78-10-2)32-60(100)101)66(105)83-40(7)64(103)87-54(29-42-33-79-47-18-13-11-16-45(42)47)70(109)89-56(31-44-35-77-37-82-44)71(110)88-53(28-38(3)4)65(104)81-36-57(96)84-50(67(106)85-49)21-23-59(98)99/h11-14,16-19,33-35,37-41,49-56,61-62,78-80,95H,9-10,15,20-32,36H2,1-8H3,(H2,76,102)(H,77,82)(H,81,104)(H,83,105)(H,84,96)(H,85,106)(H,86,108)(H,87,103)(H,88,110)(H,89,109)(H,90,112)(H,91,107)(H,92,113)(H,93,111)(H,98,99)(H,100,101)/t40-,41?,49-,50-,51-,52-,53-,54-,55-,56-,61?,62?/m0/s1
• InChIKey: CRWXDLOHMHVTSO-WBUZXVATSA-N
• XLogP: -2.66
• TPSA: 579.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.78
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid (CID 170255213) is (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid is CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NCC)CCC(=O)N2CCC(C(=O)NC(C(N)=O)C(C)O)(CC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC1=O.

What is the InChIKey of (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

The InChIKey is CRWXDLOHMHVTSO-WBUZXVATSA-N. The full InChI is InChI=1S/C75H105N19O19/c1-9-15-49-68(107)91-61(39(5)6)73(112)90-55(30-43-34-80-48-19-14-12-17-46(43)48)72(111)93-75(74(113)92-62(41(8)95)63(76)102)24-26-94(27-25-75)58(97)22-20-51(86-69(108)52(78-10-2)32-60(100)101)66(105)83-40(7)64(103)87-54(29-42-33-79-47-18-13-11-16-45(42)47)70(109)89-56(31-44-35-77-37-82-44)71(110)88-53(28-38(3)4)65(104)81-36-57(96)84-50(67(106)85-49)21-23-59(98)99/h11-14,16-19,33-35,37-41,49-56,61-62,78-80,95H,9-10,15,20-32,36H2,1-8H3,(H2,76,102)(H,77,82)(H,81,104)(H,83,105)(H,84,96)(H,85,106)(H,86,108)(H,87,103)(H,88,110)(H,89,109)(H,90,112)(H,91,107)(H,92,113)(H,93,111)(H,98,99)(H,100,101)/t40-,41?,49-,50-,51-,52-,53-,54-,55-,56-,61?,62?/m0/s1.

What are the key properties of (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid?

(3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid has a molecular weight of 1576.78 g/mol, XLogP of -2.66, 24 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(5S,8S,11S,14S,17S,23S,26S,32S)-35-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-23-(2-carboxyethyl)-14-(1H-imidazol-4-ylmethyl)-11,32-bis(1H-indol-3-ylmethyl)-8-methyl-17-(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33-undecaoxo-29-propan-2-yl-26-propyl-1,7,10,13,16,19,22,25,28,31,34-undecazabicyclo[33.2.2]nonatriacontan-5-yl]amino]-3-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 170255213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).