(2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide

C40H61N7O7 — CID 25190639

IUPAC(2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
InChIInChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1
InChIKeyMFLYVBSEKPNJNJ-MVTDWJHSSA-N
MW751.97 g/mol
LogP2.97
Rot. Bonds8

About (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide

(2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide (PubChem CID 25190639) has the molecular formula C40H61N7O7 and a molecular weight of 751.97 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide
PubChem CID25190639
Molecular FormulaC40H61N7O7
Molecular Weight751.97 g/mol
Exact Mass751.46
IUPAC Name(2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
InChIInChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1
InChIKeyMFLYVBSEKPNJNJ-MVTDWJHSSA-N
XLogP2.97
TPSA186.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.97
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide (CID 25190639) is (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is MFLYVBSEKPNJNJ-MVTDWJHSSA-N. The full InChI is InChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide?
(2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 751.97 g/mol, XLogP of 2.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 25190639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).