(4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide

C33H49N9O7 — CID 71569029

IUPAC(4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)NCCOC)CCCNC(=O)C(c3ccccc3)NC(=O)[C@H]21)C(C)C
InChIInChI=1S/C33H49N9O7/c1-20(2)26(37-29(43)21(3)34-4)33(47)41-16-13-25-28(41)32(46)38-27(22-10-7-6-8-11-22)31(45)35-14-9-12-24(30(44)36-15-17-48-5)42-18-23(19-49-25)39-40-42/h6-8,10-11,18,20-21,24-28,34H,9,12-17,19H2,1-5H3,(H,35,45)(H,36,44)(H,37,43)(H,38,46)/t21-,24-,25+,26-,27?,28-/m0/s1
InChIKeySGYVRYNJZYHAEB-FCTLNURPSA-N
MW683.81 g/mol
LogP-0.42
Rot. Bonds10

About (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide

(4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide (PubChem CID 71569029) has the molecular formula C33H49N9O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide.

Molecular Properties

Compound Name(4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide
PubChem CID71569029
Molecular FormulaC33H49N9O7
Molecular Weight683.81 g/mol
Exact Mass683.38
IUPAC Name(4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)NCCOC)CCCNC(=O)C(c3ccccc3)NC(=O)[C@H]21)C(C)C
InChIInChI=1S/C33H49N9O7/c1-20(2)26(37-29(43)21(3)34-4)33(47)41-16-13-25-28(41)32(46)38-27(22-10-7-6-8-11-22)31(45)35-14-9-12-24(30(44)36-15-17-48-5)42-18-23(19-49-25)39-40-42/h6-8,10-11,18,20-21,24-28,34H,9,12-17,19H2,1-5H3,(H,35,45)(H,36,44)(H,37,43)(H,38,46)/t21-,24-,25+,26-,27?,28-/m0/s1
InChIKeySGYVRYNJZYHAEB-FCTLNURPSA-N
XLogP-0.42
TPSA197.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide?
The IUPAC name of (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide (CID 71569029) is (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide.
What is the SMILES notation for (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide?
The canonical SMILES for (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)NCCOC)CCCNC(=O)C(c3ccccc3)NC(=O)[C@H]21)C(C)C.
What is the InChIKey of (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide?
The InChIKey is SGYVRYNJZYHAEB-FCTLNURPSA-N. The full InChI is InChI=1S/C33H49N9O7/c1-20(2)26(37-29(43)21(3)34-4)33(47)41-16-13-25-28(41)32(46)38-27(22-10-7-6-8-11-22)31(45)35-14-9-12-24(30(44)36-15-17-48-5)42-18-23(19-49-25)39-40-42/h6-8,10-11,18,20-21,24-28,34H,9,12-17,19H2,1-5H3,(H,35,45)(H,36,44)(H,37,43)(H,38,46)/t21-,24-,25+,26-,27?,28-/m0/s1.
What are the key properties of (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide?
(4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide has a molecular weight of 683.81 g/mol, XLogP of -0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,17S)-N-(2-methoxyethyl)-7-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,12-dioxo-11-phenyl-3-oxa-7,10,13,18,19,20-hexazatricyclo[16.2.1.04,8]henicosa-1(21),19-diene-17-carboxamide is sourced from PubChem (CID 71569029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).