[(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid

About [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid

[(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid (PubChem CID 59584949) has the molecular formula C34H51N4O9P and a molecular weight of 690.77 g/mol. Its IUPAC name is [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name	[(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid
PubChem CID	59584949
Molecular Formula	C34H51N4O9P
Molecular Weight	690.77 g/mol
Exact Mass	690.34
IUPAC Name	[(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid
SMILES	CCOP(=O)(O)[C@@]1(NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc2cccc4c2CN(C4)C(=O)O3)C[C@@H]1CC
InChI	InChI=1S/C34H51N4O9P/c1-6-24-18-34(24,48(43,44)46-7-2)36-29(39)27-17-25-20-38(27)30(40)28(33(3,4)5)35-31(41)45-16-11-9-8-10-13-22-14-12-15-23-19-37(21-26(22)23)32(42)47-25/h12,14-15,24-25,27-28H,6-11,13,16-21H2,1-5H3,(H,35,41)(H,36,39)(H,43,44)/t24-,25+,27-,28+,34-/m0/s1
InChIKey	KYKIAAXWOOTANI-LTBGWCQBSA-N
XLogP	4.83
TPSA	163.81 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid (CID 59584949) is [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid is CCOP(=O)(O)[C@@]1(NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc2cccc4c2CN(C4)C(=O)O3)C[C@@H]1CC.

What is the InChIKey of [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid?

The InChIKey is KYKIAAXWOOTANI-LTBGWCQBSA-N. The full InChI is InChI=1S/C34H51N4O9P/c1-6-24-18-34(24,48(43,44)46-7-2)36-29(39)27-17-25-20-38(27)30(40)28(33(3,4)5)35-31(41)45-16-11-9-8-10-13-22-14-12-15-23-19-37(21-26(22)23)32(42)47-25/h12,14-15,24-25,27-28H,6-11,13,16-21H2,1-5H3,(H,35,41)(H,36,39)(H,43,44)/t24-,25+,27-,28+,34-/m0/s1.

What are the key properties of [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid?

[(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid has a molecular weight of 690.77 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(1R,21S,24S)-21-tert-butyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid is sourced from PubChem (CID 59584949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).