21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

C34H68N11O7P3 — CID 88934008

IUPAC21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)CC1NC(=O)C(CCNP)NC(=O)C(CCNP)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNP)NC(=O)C(N)CCNC1=O
InChIInChI=1S/C34H68N11O7P3/c1-18(2)15-25-29(47)36-11-7-21(35)28(46)40-22(8-12-37-53)31(49)44-27(17-20(5)6)34(52)45-26(16-19(3)4)33(51)42-23(9-13-38-54)30(48)41-24(10-14-39-55)32(50)43-25/h18-27,37-39H,7-17,35,53-55H2,1-6H3,(H,36,47)(H,40,46)(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,45,52)
InChIKeyHVEKJBFAYQRPGA-UHFFFAOYSA-N
MW835.91 g/mol
LogP-1.81
Rot. Bonds15

About 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 88934008) has the molecular formula C34H68N11O7P3 and a molecular weight of 835.91 g/mol. Its IUPAC name is 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
PubChem CID88934008
Molecular FormulaC34H68N11O7P3
Molecular Weight835.91 g/mol
Exact Mass835.45
IUPAC Name21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)CC1NC(=O)C(CCNP)NC(=O)C(CCNP)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNP)NC(=O)C(N)CCNC1=O
InChIInChI=1S/C34H68N11O7P3/c1-18(2)15-25-29(47)36-11-7-21(35)28(46)40-22(8-12-37-53)31(49)44-27(17-20(5)6)34(52)45-26(16-19(3)4)33(51)42-23(9-13-38-54)30(48)41-24(10-14-39-55)32(50)43-25/h18-27,37-39H,7-17,35,53-55H2,1-6H3,(H,36,47)(H,40,46)(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,45,52)
InChIKeyHVEKJBFAYQRPGA-UHFFFAOYSA-N
XLogP-1.81
TPSA265.81 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.91
LogP ≤ 5-1.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 88934008) is 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is CC(C)CC1NC(=O)C(CCNP)NC(=O)C(CCNP)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNP)NC(=O)C(N)CCNC1=O.
What is the InChIKey of 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The InChIKey is HVEKJBFAYQRPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N11O7P3/c1-18(2)15-25-29(47)36-11-7-21(35)28(46)40-22(8-12-37-53)31(49)44-27(17-20(5)6)34(52)45-26(16-19(3)4)33(51)42-23(9-13-38-54)30(48)41-24(10-14-39-55)32(50)43-25/h18-27,37-39H,7-17,35,53-55H2,1-6H3,(H,36,47)(H,40,46)(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,45,52).
What are the key properties of 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 835.91 g/mol, XLogP of -1.81, 15 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 21-amino-3,12,15-tris(2-methylpropyl)-6,9,18-tris[2-(phosphanylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 88934008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).