(2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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

C44H60N10O11S — CID 10653419

IUPAC(2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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
SMILESCCC(C)[C@H](NC(=O)[C@H](O)CNC=O)C(=O)N[C@H]1CNC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C(=O)[C@H](C(C)CC)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C44H60N10O11S/c1-8-23(3)35-37(58)43(64)51-31(20-65-7)44-48-27(21-66-44)14-15-34(57)49-29(16-26-19-54(6)32-13-11-10-12-28(26)32)39(60)46-17-30(40(61)47-25(5)38(59)52-35)50-42(63)36(24(4)9-2)53-41(62)33(56)18-45-22-55/h10-15,19,21-25,29-31,33,35-36,56H,8-9,16-18,20H2,1-7H3,(H,45,55)(H,46,60)(H,47,61)(H,49,57)(H,50,63)(H,51,64)(H,52,59)(H,53,62)/b15-14+/t23?,24?,25-,29-,30-,31-,33+,35-,36-/m0/s1
InChIKeyMWNLOSPNQMNTMO-UBBVLXPISA-N
MW937.09 g/mol
LogP-0.96
Rot. Bonds15

About (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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

(2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 10653419) has the molecular formula C44H60N10O11S and a molecular weight of 937.09 g/mol. Its IUPAC name is (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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(2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 CID10653419
Molecular FormulaC44H60N10O11S
Molecular Weight937.09 g/mol
Exact Mass936.42
IUPAC Name(2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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
SMILESCCC(C)[C@H](NC(=O)[C@H](O)CNC=O)C(=O)N[C@H]1CNC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C(=O)[C@H](C(C)CC)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C44H60N10O11S/c1-8-23(3)35-37(58)43(64)51-31(20-65-7)44-48-27(21-66-44)14-15-34(57)49-29(16-26-19-54(6)32-13-11-10-12-28(26)32)39(60)46-17-30(40(61)47-25(5)38(59)52-35)50-42(63)36(24(4)9-2)53-41(62)33(56)18-45-22-55/h10-15,19,21-25,29-31,33,35-36,56H,8-9,16-18,20H2,1-7H3,(H,45,55)(H,46,60)(H,47,61)(H,49,57)(H,50,63)(H,51,64)(H,52,59)(H,53,62)/b15-14+/t23?,24?,25-,29-,30-,31-,33+,35-,36-/m0/s1
InChIKeyMWNLOSPNQMNTMO-UBBVLXPISA-N
XLogP-0.96
TPSA297.15 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.09
LogP ≤ 5-0.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 10653419) is (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 CCC(C)[C@H](NC(=O)[C@H](O)CNC=O)C(=O)N[C@H]1CNC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)/C=C/c2csc(n2)[C@H](COC)NC(=O)C(=O)[C@H](C(C)CC)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 MWNLOSPNQMNTMO-UBBVLXPISA-N. The full InChI is InChI=1S/C44H60N10O11S/c1-8-23(3)35-37(58)43(64)51-31(20-65-7)44-48-27(21-66-44)14-15-34(57)49-29(16-26-19-54(6)32-13-11-10-12-28(26)32)39(60)46-17-30(40(61)47-25(5)38(59)52-35)50-42(63)36(24(4)9-2)53-41(62)33(56)18-45-22-55/h10-15,19,21-25,29-31,33,35-36,56H,8-9,16-18,20H2,1-7H3,(H,45,55)(H,46,60)(H,47,61)(H,49,57)(H,50,63)(H,51,64)(H,52,59)(H,53,62)/b15-14+/t23?,24?,25-,29-,30-,31-,33+,35-,36-/m0/s1.
What are the key properties of (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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?
(2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 937.09 g/mol, XLogP of -0.96, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,6S,9S,12S,16S,19E)-6-butan-2-yl-2-(methoxymethyl)-9-methyl-16-[(1-methylindol-3-yl)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 10653419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).