(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C24H44N4O4 — CID 10961409

IUPAC(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C24H44N4O4/c1-9-15(7)19-23(31)25-18(12-14(5)6)22(30)28-20(16(8)10-2)24(32)26-17(11-13(3)4)21(29)27-19/h13-20H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyTWIWKKDPZSBUKF-RABCQHRBSA-N
MW452.64 g/mol
LogP2.12
Rot. Bonds8

About (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 10961409) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID10961409
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Name(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C24H44N4O4/c1-9-15(7)19-23(31)25-18(12-14(5)6)22(30)28-20(16(8)10-2)24(32)26-17(11-13(3)4)21(29)27-19/h13-20H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyTWIWKKDPZSBUKF-RABCQHRBSA-N
XLogP2.12
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 10961409) is (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is TWIWKKDPZSBUKF-RABCQHRBSA-N. The full InChI is InChI=1S/C24H44N4O4/c1-9-15(7)19-23(31)25-18(12-14(5)6)22(30)28-20(16(8)10-2)24(32)26-17(11-13(3)4)21(29)27-19/h13-20H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 452.64 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 10961409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).