(2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide

C34H52N4O4S — CID 11606910

IUPAC(2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide
SMILESCCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIInChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1
InChIKeyJRTACURQOKVHSE-CDZUIXILSA-N
MW612.88 g/mol
LogP5.00
Rot. Bonds13

About (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide

(2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide (PubChem CID 11606910) has the molecular formula C34H52N4O4S and a molecular weight of 612.88 g/mol. Its IUPAC name is (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide.

Molecular Properties

Compound Name(2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide
PubChem CID11606910
Molecular FormulaC34H52N4O4S
Molecular Weight612.88 g/mol
Exact Mass612.37
IUPAC Name(2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide
SMILESCCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIInChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1
InChIKeyJRTACURQOKVHSE-CDZUIXILSA-N
XLogP5.00
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide?
The IUPAC name of (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide (CID 11606910) is (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide.
What is the SMILES notation for (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide?
The canonical SMILES for (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide is CCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide?
The InChIKey is JRTACURQOKVHSE-CDZUIXILSA-N. The full InChI is InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1.
What are the key properties of (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide?
(2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide has a molecular weight of 612.88 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylpropyl)-2-[[(4S)-17-[methylsulfonyl(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]hexanamide is sourced from PubChem (CID 11606910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).