tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate

C38H40FN7O9 — CID 58744540

About tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 58744540) has the molecular formula C38H40FN7O9 and a molecular weight of 757.78 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744540
• Molecular Formula: C38H40FN7O9
• Molecular Weight: 757.78 g/mol
• Exact Mass: 757.29
• IUPAC Name: tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc4c(NCCCN5CCOCC5)c(F)cc(c2=O)c43)C1
• InChI: InChI=1S/C38H40FN7O9/c1-38(2,3)55-37(49)41-21-7-10-44(19-21)36(48)24-20-45-28-18-30-27(42-26-6-5-22(46(50)51)15-29(26)53-30)17-31(28)54-35-32(25(39)16-23(33(35)45)34(24)47)40-8-4-9-43-11-13-52-14-12-43/h5-6,15-18,20-21,40,42H,4,7-14,19H2,1-3H3,(H,41,49)/t21-/m0/s1
• InChIKey: PRYFPTZAQRLFEP-NRFANRHFSA-N
• XLogP: 5.91
• TPSA: 189.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.78
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate (CID 58744540) is tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc4c(NCCCN5CCOCC5)c(F)cc(c2=O)c43)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is PRYFPTZAQRLFEP-NRFANRHFSA-N. The full InChI is InChI=1S/C38H40FN7O9/c1-38(2,3)55-37(49)41-21-7-10-44(19-21)36(48)24-20-45-28-18-30-27(42-26-6-5-22(46(50)51)15-29(26)53-30)17-31(28)54-35-32(25(39)16-23(33(35)45)34(24)47)40-8-4-9-43-11-13-52-14-12-43/h5-6,15-18,20-21,40,42H,4,7-14,19H2,1-3H3,(H,41,49)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 757.78 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).