tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

C38H40FN7O8 — CID 58744382

About tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744382) has the molecular formula C38H40FN7O8 and a molecular weight of 741.78 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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: 58744382
• Molecular Formula: C38H40FN7O8
• Molecular Weight: 741.78 g/mol
• Exact Mass: 741.29
• IUPAC Name: tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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: CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23
• InChI: InChI=1S/C38H40FN7O8/c1-38(2,3)54-37(49)41-20-10-13-44(18-20)36(48)24-19-45-28-17-30-27(42-26-8-7-22(46(50)51)14-29(26)52-30)16-31(28)53-35-32(25(39)15-23(33(35)45)34(24)47)40-11-9-21-6-5-12-43(21)4/h7-8,14-17,19-21,40,42H,5-6,9-13,18H2,1-4H3,(H,41,49)/t20-,21?/m0/s1
• InChIKey: DXKUFDNJSQCNIZ-BGERDNNASA-N
• XLogP: 6.67
• TPSA: 180.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.78
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744382) is tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.

What is the InChIKey of tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 DXKUFDNJSQCNIZ-BGERDNNASA-N. The full InChI is InChI=1S/C38H40FN7O8/c1-38(2,3)54-37(49)41-20-10-13-44(18-20)36(48)24-19-45-28-17-30-27(42-26-8-7-22(46(50)51)14-29(26)52-30)16-31(28)53-35-32(25(39)15-23(33(35)45)34(24)47)40-11-9-21-6-5-12-43(21)4/h7-8,14-17,19-21,40,42H,5-6,9-13,18H2,1-4H3,(H,41,49)/t20-,21?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 741.78 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).