tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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

C37H38FN7O8 — CID 58743942

About tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 58743942) has the molecular formula C37H38FN7O8 and a molecular weight of 727.75 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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: 58743942
• Molecular Formula: C37H38FN7O8
• Molecular Weight: 727.75 g/mol
• Exact Mass: 727.28
• IUPAC Name: tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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(NCCN5CCCC5)c(F)cc(c2=O)c43)C1
• InChI: InChI=1S/C37H38FN7O8/c1-37(2,3)53-36(48)40-20-8-12-43(18-20)35(47)23-19-44-27-17-29-26(41-25-7-6-21(45(49)50)14-28(25)51-29)16-30(27)52-34-31(39-9-13-42-10-4-5-11-42)24(38)15-22(32(34)44)33(23)46/h6-7,14-17,19-20,39,41H,4-5,8-13,18H2,1-3H3,(H,40,48)/t20-/m0/s1
• InChIKey: GEZXGLVRSUCEQD-FQEVSTJZSA-N
• XLogP: 6.28
• TPSA: 180.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.75
LogP ≤ 5	6.28
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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 58743942) is tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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(NCCN5CCCC5)c(F)cc(c2=O)c43)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 GEZXGLVRSUCEQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C37H38FN7O8/c1-37(2,3)53-36(48)40-20-8-12-43(18-20)35(47)23-19-44-27-17-29-26(41-25-7-6-21(45(49)50)14-28(25)51-29)16-30(27)52-34-31(39-9-13-42-10-4-5-11-42)24(38)15-22(32(34)44)33(23)46/h6-7,14-17,19-20,39,41H,4-5,8-13,18H2,1-3H3,(H,40,48)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 727.75 g/mol, XLogP of 6.28, 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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 58743942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).