(2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide

C43H58N10O11S — CID 162868657

IUPAC(2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](O)CNC=O)[C@H](C)CC)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C1=O
InChIInChI=1S/C43H58N10O11S/c1-7-22(3)34-36(57)42(63)51-31(19-64-6)43-48-26(20-65-43)13-14-33(56)49-29(15-25-16-45-28-12-10-9-11-27(25)28)38(59)46-17-30(39(60)47-24(5)37(58)52-34)50-41(62)35(23(4)8-2)53-40(61)32(55)18-44-21-54/h9-14,16,20-24,29-32,34-35,45,55H,7-8,15,17-19H2,1-6H3,(H,44,54)(H,46,59)(H,47,60)(H,49,56)(H,50,62)(H,51,63)(H,52,58)(H,53,61)/b14-13+/t22-,23-,24-,29+,30+,31+,32-,34+,35-/m1/s1
InChIKeySPHHEEIGUZCELC-ZWWRIWCASA-N
MW923.06 g/mol
LogP-0.97
Rot. Bonds15

About (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide

(2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide (PubChem CID 162868657) has the molecular formula C43H58N10O11S and a molecular weight of 923.06 g/mol. Its IUPAC name is (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide
PubChem CID162868657
Molecular FormulaC43H58N10O11S
Molecular Weight923.06 g/mol
Exact Mass922.40
IUPAC Name(2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](O)CNC=O)[C@H](C)CC)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C1=O
InChIInChI=1S/C43H58N10O11S/c1-7-22(3)34-36(57)42(63)51-31(19-64-6)43-48-26(20-65-43)13-14-33(56)49-29(15-25-16-45-28-12-10-9-11-27(25)28)38(59)46-17-30(39(60)47-24(5)37(58)52-34)50-41(62)35(23(4)8-2)53-40(61)32(55)18-44-21-54/h9-14,16,20-24,29-32,34-35,45,55H,7-8,15,17-19H2,1-6H3,(H,44,54)(H,46,59)(H,47,60)(H,49,56)(H,50,62)(H,51,63)(H,52,58)(H,53,61)/b14-13+/t22-,23-,24-,29+,30+,31+,32-,34+,35-/m1/s1
InChIKeySPHHEEIGUZCELC-ZWWRIWCASA-N
XLogP-0.97
TPSA308.01 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 5-0.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide (CID 162868657) is (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](O)CNC=O)[C@H](C)CC)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C1=O.
What is the InChIKey of (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide?
The InChIKey is SPHHEEIGUZCELC-ZWWRIWCASA-N. The full InChI is InChI=1S/C43H58N10O11S/c1-7-22(3)34-36(57)42(63)51-31(19-64-6)43-48-26(20-65-43)13-14-33(56)49-29(15-25-16-45-28-12-10-9-11-27(25)28)38(59)46-17-30(39(60)47-24(5)37(58)52-34)50-41(62)35(23(4)8-2)53-40(61)32(55)18-44-21-54/h9-14,16,20-24,29-32,34-35,45,55H,7-8,15,17-19H2,1-6H3,(H,44,54)(H,46,59)(H,47,60)(H,49,56)(H,50,62)(H,51,63)(H,52,58)(H,53,61)/b14-13+/t22-,23-,24-,29+,30+,31+,32-,34+,35-/m1/s1.
What are the key properties of (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide?
(2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide has a molecular weight of 923.06 g/mol, XLogP of -0.97, 15 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(2S,6S,9R,12S,16S,19E)-6-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-2-(methoxymethyl)-9-methyl-4,5,8,11,15,18-hexaoxo-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-12-yl]-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 162868657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).