(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid

C30H35ClN6O3 — CID 66897423

IUPAC(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CCCN1C(=O)O
InChIInChI=1S/C30H35ClN6O3/c1-30(2,3)26-20(7-5-13-37(26)29(39)40)16-25(38)35-24-12-11-22-15-19(24)10-9-18-6-4-8-21(14-18)34-28-32-17-23(31)27(33-22)36-28/h4,6,8,11-12,14-15,17,20,26H,5,7,9-10,13,16H2,1-3H3,(H,35,38)(H,39,40)(H2,32,33,34,36)/t20-,26?/m0/s1
InChIKeyFKIYZNDUBTVOHU-DQUNLGLBSA-N
MW563.10 g/mol
LogP6.85
Rot. Bonds3

About (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid (PubChem CID 66897423) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
PubChem CID66897423
Molecular FormulaC30H35ClN6O3
Molecular Weight563.10 g/mol
Exact Mass562.25
IUPAC Name(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CCCN1C(=O)O
InChIInChI=1S/C30H35ClN6O3/c1-30(2,3)26-20(7-5-13-37(26)29(39)40)16-25(38)35-24-12-11-22-15-19(24)10-9-18-6-4-8-21(14-18)34-28-32-17-23(31)27(33-22)36-28/h4,6,8,11-12,14-15,17,20,26H,5,7,9-10,13,16H2,1-3H3,(H,35,38)(H,39,40)(H2,32,33,34,36)/t20-,26?/m0/s1
InChIKeyFKIYZNDUBTVOHU-DQUNLGLBSA-N
XLogP6.85
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid (CID 66897423) is (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid is CC(C)(C)C1[C@H](CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CCCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The InChIKey is FKIYZNDUBTVOHU-DQUNLGLBSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-30(2,3)26-20(7-5-13-37(26)29(39)40)16-25(38)35-24-12-11-22-15-19(24)10-9-18-6-4-8-21(14-18)34-28-32-17-23(31)27(33-22)36-28/h4,6,8,11-12,14-15,17,20,26H,5,7,9-10,13,16H2,1-3H3,(H,35,38)(H,39,40)(H2,32,33,34,36)/t20-,26?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid has a molecular weight of 563.10 g/mol, XLogP of 6.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66897423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).