(3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide

C36H54N6O10 — CID 59907065

IUPAC(3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide

SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCOCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1

InChIInChI=1S/C36H54N6O10/c1-7-13-25(29(44)32(46)37-21-27(43)39-28(33(47)41(5)6)23-14-9-8-10-15-23)38-31(45)26-20-24-22-42(26)34(48)30(36(2,3)4)40-35(49)52-19-12-17-50-16-11-18-51-24/h8-10,14-15,24-26,28,30H,7,11-13,16-22H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25?,26+,28+,30-/m1/s1

InChIKeyNPESAFSQFBTZOL-FNRGVKOZSA-N

MW730.86 g/mol

LogP0.84

Rot. Bonds11

About (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide

(3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide (PubChem CID 59907065) has the molecular formula C36H54N6O10 and a molecular weight of 730.86 g/mol. Its IUPAC name is (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide.

Molecular Properties

Compound Name	(3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide
PubChem CID	59907065
Molecular Formula	C36H54N6O10
Molecular Weight	730.86 g/mol
Exact Mass	730.39
IUPAC Name	(3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide
SMILES	CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCOCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChI	InChI=1S/C36H54N6O10/c1-7-13-25(29(44)32(46)37-21-27(43)39-28(33(47)41(5)6)23-14-9-8-10-15-23)38-31(45)26-20-24-22-42(26)34(48)30(36(2,3)4)40-35(49)52-19-12-17-50-16-11-18-51-24/h8-10,14-15,24-26,28,30H,7,11-13,16-22H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25?,26+,28+,30-/m1/s1
InChIKey	NPESAFSQFBTZOL-FNRGVKOZSA-N
XLogP	0.84
TPSA	201.78 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

The IUPAC name of (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide (CID 59907065) is (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide.

What is the SMILES notation for (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

The canonical SMILES for (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCOCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

The InChIKey is NPESAFSQFBTZOL-FNRGVKOZSA-N. The full InChI is InChI=1S/C36H54N6O10/c1-7-13-25(29(44)32(46)37-21-27(43)39-28(33(47)41(5)6)23-14-9-8-10-15-23)38-31(45)26-20-24-22-42(26)34(48)30(36(2,3)4)40-35(49)52-19-12-17-50-16-11-18-51-24/h8-10,14-15,24-26,28,30H,7,11-13,16-22H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25?,26+,28+,30-/m1/s1.

What are the key properties of (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

(3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide has a molecular weight of 730.86 g/mol, XLogP of 0.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,15R,17S)-3-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide is sourced from PubChem (CID 59907065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).