(4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid

C75H108N10O21 — CID 135756335

About (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid

(4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 135756335) has the molecular formula C75H108N10O21 and a molecular weight of 1485.74 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 135756335
• Molecular Formula: C75H108N10O21
• Molecular Weight: 1485.74 g/mol
• Exact Mass: 1484.77
• IUPAC Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C75H108N10O21/c1-15-43(8)61-57(86)38-60(90)106-64(42(6)7)63(91)44(9)65(92)78-51(35-40(2)3)71(98)84-34-20-24-54(84)73(100)82(13)56(37-47-25-27-49(103-14)28-26-47)74(101)105-46(11)62(69(96)79-61)80-68(95)55(36-41(4)5)81(12)72(99)53-23-19-33-83(53)70(97)45(10)76-66(93)50(29-32-59(88)89)77-67(94)52-30-31-58(87)85(52)75(102)104-39-48-21-17-16-18-22-48/h16-18,21-22,25-28,40-46,50-57,61-62,64,86H,15,19-20,23-24,29-39H2,1-14H3,(H,76,93)(H,77,94)(H,78,92)(H,79,96)(H,80,95)(H,88,89)/t43-,44-,45-,46-,50-,51+,52-,53-,54-,55+,56-,57+,61+,62-,64+/m0/s1
• InChIKey: FDGCHBYASZNTOM-KOCOYYRQSA-N
• XLogP: 3.12
• TPSA: 409.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid (CID 135756335) is (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O.

What is the InChIKey of (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is FDGCHBYASZNTOM-KOCOYYRQSA-N. The full InChI is InChI=1S/C75H108N10O21/c1-15-43(8)61-57(86)38-60(90)106-64(42(6)7)63(91)44(9)65(92)78-51(35-40(2)3)71(98)84-34-20-24-54(84)73(100)82(13)56(37-47-25-27-49(103-14)28-26-47)74(101)105-46(11)62(69(96)79-61)80-68(95)55(36-41(4)5)81(12)72(99)53-23-19-33-83(53)70(97)45(10)76-66(93)50(29-32-59(88)89)77-67(94)52-30-31-58(87)85(52)75(102)104-39-48-21-17-16-18-22-48/h16-18,21-22,25-28,40-46,50-57,61-62,64,86H,15,19-20,23-24,29-39H2,1-14H3,(H,76,93)(H,77,94)(H,78,92)(H,79,96)(H,80,95)(H,88,89)/t43-,44-,45-,46-,50-,51+,52-,53-,54-,55+,56-,57+,61+,62-,64+/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid?

(4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 1485.74 g/mol, XLogP of 3.12, 24 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 135756335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).