(6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C26H49N5O4 — CID 177396267

IUPAC(6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCC(C)CCCCCCC1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(C(C)CC)C(=O)N1
InChIInChI=1S/C26H49N5O4/c1-5-18(3)12-9-7-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(4)6-2)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18?,19?,20?,21-,24?/m0/s1
InChIKeyITBKUPNSNYDPST-PQCJFMQRSA-N
MW495.71 g/mol
LogP2.13
Rot. Bonds13

About (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 177396267) has the molecular formula C26H49N5O4 and a molecular weight of 495.71 g/mol. Its IUPAC name is (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID177396267
Molecular FormulaC26H49N5O4
Molecular Weight495.71 g/mol
Exact Mass495.38
IUPAC Name(6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCC(C)CCCCCCC1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(C(C)CC)C(=O)N1
InChIInChI=1S/C26H49N5O4/c1-5-18(3)12-9-7-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(4)6-2)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18?,19?,20?,21-,24?/m0/s1
InChIKeyITBKUPNSNYDPST-PQCJFMQRSA-N
XLogP2.13
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 177396267) is (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCC(C)CCCCCCC1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(C(C)CC)C(=O)N1.
What is the InChIKey of (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is ITBKUPNSNYDPST-PQCJFMQRSA-N. The full InChI is InChI=1S/C26H49N5O4/c1-5-18(3)12-9-7-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(4)6-2)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18?,19?,20?,21-,24?/m0/s1.
What are the key properties of (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 495.71 g/mol, XLogP of 2.13, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 177396267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).