(2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide

C58H89N7O14S2 — CID 143532581

About (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide (PubChem CID 143532581) has the molecular formula C58H89N7O14S2 and a molecular weight of 1172.52 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 143532581
• Molecular Formula: C58H89N7O14S2
• Molecular Weight: 1172.52 g/mol
• Exact Mass: 1171.59
• IUPAC Name: (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
• 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(C)=O)[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]1SSC
• InChI: InChI=1S/C58H89N7O14S2/c1-16-34(8)47-45(81-80-15)30-46(67)79-50(33(6)7)49(68)35(9)51(69)59-40(27-31(2)3)55(73)65-26-18-20-42(65)57(75)63(13)44(29-38-21-23-39(77-14)24-22-38)58(76)78-37(11)48(53(71)60-47)61-52(70)43(28-32(4)5)62(12)56(74)41-19-17-25-64(41)54(72)36(10)66/h21-24,31-35,37,40-45,47-48,50H,16-20,25-30H2,1-15H3,(H,59,69)(H,60,71)(H,61,70)/t34-,35-,37+,40-,41-,42-,43+,44-,45+,47-,48-,50-/m0/s1
• InChIKey: DNHQZFGTXPSMJY-SJSUFDJMSA-N
• XLogP: 4.54
• TPSA: 264.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide (CID 143532581) is (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide 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(C)=O)[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]1SSC.

What is the InChIKey of (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is DNHQZFGTXPSMJY-SJSUFDJMSA-N. The full InChI is InChI=1S/C58H89N7O14S2/c1-16-34(8)47-45(81-80-15)30-46(67)79-50(33(6)7)49(68)35(9)51(69)59-40(27-31(2)3)55(73)65-26-18-20-42(65)57(75)63(13)44(29-38-21-23-39(77-14)24-22-38)58(76)78-37(11)48(53(71)60-47)61-52(70)43(28-32(4)5)62(12)56(74)41-19-17-25-64(41)54(72)36(10)66/h21-24,31-35,37,40-45,47-48,50H,16-20,25-30H2,1-15H3,(H,59,69)(H,60,71)(H,61,70)/t34-,35-,37+,40-,41-,42-,43+,44-,45+,47-,48-,50-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 1172.52 g/mol, XLogP of 4.54, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(3S,6S,8S,12R,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-12-(methyldisulfanyl)-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]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143532581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).