(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C26H45N5O7 — CID 139586377

IUPAC(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1
InChIInChI=1S/C26H45N5O7/c1-9-15(6)19-11-20(32)27-12-21(33)31-22(14(4)5)25(36)30-18(10-13(2)3)24(35)28-16(7)23(34)29-17(8)26(37)38-19/h13-19,22H,9-12H2,1-8H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33)/t15-,16-,17-,18+,19-,22-/m0/s1
InChIKeyDTTRSLGOOVOLNB-BTWKCTJFSA-N
MW539.67 g/mol
LogP0.15
Rot. Bonds5

About (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 139586377) has the molecular formula C26H45N5O7 and a molecular weight of 539.67 g/mol. Its IUPAC name is (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID139586377
Molecular FormulaC26H45N5O7
Molecular Weight539.67 g/mol
Exact Mass539.33
IUPAC Name(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1
InChIInChI=1S/C26H45N5O7/c1-9-15(6)19-11-20(32)27-12-21(33)31-22(14(4)5)25(36)30-18(10-13(2)3)24(35)28-16(7)23(34)29-17(8)26(37)38-19/h13-19,22H,9-12H2,1-8H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33)/t15-,16-,17-,18+,19-,22-/m0/s1
InChIKeyDTTRSLGOOVOLNB-BTWKCTJFSA-N
XLogP0.15
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 139586377) is (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1.
What is the InChIKey of (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is DTTRSLGOOVOLNB-BTWKCTJFSA-N. The full InChI is InChI=1S/C26H45N5O7/c1-9-15(6)19-11-20(32)27-12-21(33)31-22(14(4)5)25(36)30-18(10-13(2)3)24(35)28-16(7)23(34)29-17(8)26(37)38-19/h13-19,22H,9-12H2,1-8H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33)/t15-,16-,17-,18+,19-,22-/m0/s1.
What are the key properties of (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 539.67 g/mol, XLogP of 0.15, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 139586377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).