tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-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

C37H40FN7O8 — CID 58744523

About tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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 58744523) has the molecular formula C37H40FN7O8 and a molecular weight of 729.77 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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: 58744523
• Molecular Formula: C37H40FN7O8
• Molecular Weight: 729.77 g/mol
• Exact Mass: 729.29
• IUPAC Name: tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-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: CN(C)CCCCNc1c(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/C37H40FN7O8/c1-37(2,3)53-36(48)40-20-10-13-43(18-20)35(47)23-19-44-27-17-29-26(41-25-9-8-21(45(49)50)14-28(25)51-29)16-30(27)52-34-31(39-11-6-7-12-42(4)5)24(38)15-22(32(34)44)33(23)46/h8-9,14-17,19-20,39,41H,6-7,10-13,18H2,1-5H3,(H,40,48)/t20-/m0/s1
• InChIKey: ZCPQYTAZKJGWDC-FQEVSTJZSA-N
• XLogP: 6.53
• TPSA: 180.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.77
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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 58744523) is tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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 CN(C)CCCCNc1c(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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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 ZCPQYTAZKJGWDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C37H40FN7O8/c1-37(2,3)53-36(48)40-20-10-13-43(18-20)35(47)23-19-44-27-17-29-26(41-25-9-8-21(45(49)50)14-28(25)51-29)16-30(27)52-34-31(39-11-6-7-12-42(4)5)24(38)15-22(32(34)44)33(23)46/h8-9,14-17,19-20,39,41H,6-7,10-13,18H2,1-5H3,(H,40,48)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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 729.77 g/mol, XLogP of 6.53, 9 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-[18-[4-(dimethylamino)butylamino]-19-fluoro-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 58744523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).