(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

C25H43N7O7 — CID 166916397

IUPAC(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
SMILESCC(C)[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CN)NC1=O
InChIInChI=1S/C25H43N7O7/c1-14(2)19-23(37)29-15(11-26)21(35)27-8-10-39-13-18(34)31-20(25(3,4)5)24(38)32-9-6-7-16(32)22(36)28-12-17(33)30-19/h14-16,19-20H,6-13,26H2,1-5H3,(H,27,35)(H,28,36)(H,29,37)(H,30,33)(H,31,34)/t15-,16+,19-,20-/m1/s1
InChIKeyBHJWYSHIKMZLOF-WOUAJJJCSA-N
MW553.66 g/mol
LogP-2.64
Rot. Bonds2

About (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (PubChem CID 166916397) has the molecular formula C25H43N7O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.

Molecular Properties

Compound Name(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
PubChem CID166916397
Molecular FormulaC25H43N7O7
Molecular Weight553.66 g/mol
Exact Mass553.32
IUPAC Name(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
SMILESCC(C)[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CN)NC1=O
InChIInChI=1S/C25H43N7O7/c1-14(2)19-23(37)29-15(11-26)21(35)27-8-10-39-13-18(34)31-20(25(3,4)5)24(38)32-9-6-7-16(32)22(36)28-12-17(33)30-19/h14-16,19-20H,6-13,26H2,1-5H3,(H,27,35)(H,28,36)(H,29,37)(H,30,33)(H,31,34)/t15-,16+,19-,20-/m1/s1
InChIKeyBHJWYSHIKMZLOF-WOUAJJJCSA-N
XLogP-2.64
TPSA201.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
The IUPAC name of (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (CID 166916397) is (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.
What is the SMILES notation for (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
The canonical SMILES for (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is CC(C)[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CN)NC1=O.
What is the InChIKey of (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
The InChIKey is BHJWYSHIKMZLOF-WOUAJJJCSA-N. The full InChI is InChI=1S/C25H43N7O7/c1-14(2)19-23(37)29-15(11-26)21(35)27-8-10-39-13-18(34)31-20(25(3,4)5)24(38)32-9-6-7-16(32)22(36)28-12-17(33)30-19/h14-16,19-20H,6-13,26H2,1-5H3,(H,27,35)(H,28,36)(H,29,37)(H,30,33)(H,31,34)/t15-,16+,19-,20-/m1/s1.
What are the key properties of (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?
(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone has a molecular weight of 553.66 g/mol, XLogP of -2.64, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is sourced from PubChem (CID 166916397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).