[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid

About [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid

[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid (PubChem CID 24964820) has the molecular formula C34H47N4O9P and a molecular weight of 686.74 g/mol. Its IUPAC name is [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid.

Molecular Properties

Compound Name	[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid
PubChem CID	24964820
Molecular Formula	C34H47N4O9P
Molecular Weight	686.74 g/mol
Exact Mass	686.31
IUPAC Name	[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid
SMILES	CCC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)P(=O)(O)O
InChI	InChI=1S/C34H47N4O9P/c1-3-24-19-34(24,48(42,43)44)37-30(39)27-18-25-20-38(27)32(40)29(21-10-6-4-7-11-21)36-33(41)46-15-9-5-8-12-23-16-26-22(17-28(23)45-2)13-14-35-31(26)47-25/h13-14,16-17,21,24-25,27,29H,3-12,15,18-20H2,1-2H3,(H,36,41)(H,37,39)(H2,42,43,44)/t24?,25-,27+,29+,34?/m1/s1
InChIKey	RLZZTWIMWGBRSQ-NKALBKOVSA-N
XLogP	4.41
TPSA	176.62 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
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 [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid?

The IUPAC name of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid (CID 24964820) is [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid.

What is the SMILES notation for [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid?

The canonical SMILES for [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid is CCC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)P(=O)(O)O.

What is the InChIKey of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid?

The InChIKey is RLZZTWIMWGBRSQ-NKALBKOVSA-N. The full InChI is InChI=1S/C34H47N4O9P/c1-3-24-19-34(24,48(42,43)44)37-30(39)27-18-25-20-38(27)32(40)29(21-10-6-4-7-11-21)36-33(41)46-15-9-5-8-12-23-16-26-22(17-28(23)45-2)13-14-35-31(26)47-25/h13-14,16-17,21,24-25,27,29H,3-12,15,18-20H2,1-2H3,(H,36,41)(H,37,39)(H2,42,43,44)/t24?,25-,27+,29+,34?/m1/s1.

What are the key properties of [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid?

[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid has a molecular weight of 686.74 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid is sourced from PubChem (CID 24964820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).