tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate

C32H31N9O10 — CID 46887495

About tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate

tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate (PubChem CID 46887495) has the molecular formula C32H31N9O10 and a molecular weight of 701.65 g/mol. Its IUPAC name is tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate
• PubChem CID: 46887495
• Molecular Formula: C32H31N9O10
• Molecular Weight: 701.65 g/mol
• Exact Mass: 701.22
• IUPAC Name: tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate
• SMILES: CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
• InChI: InChI=1S/C32H31N9O10/c1-14(2)22-30-40-21(13-50-30)29-39-18(12-49-29)26-35-16(8-45-26)23(42)34-15(6-7-33-31(44)51-32(3,4)5)25-37-20(10-47-25)28-38-19(11-48-28)27-36-17(9-46-27)24(43)41-22/h8-15,22H,6-7H2,1-5H3,(H,33,44)(H,34,42)(H,41,43)/t15-,22-/m0/s1
• InChIKey: FFKLTBKMVMEKQD-NYHFZMIOSA-N
• XLogP: 5.11
• TPSA: 252.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate (CID 46887495) is tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate is CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.

What is the InChIKey of tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate?

The InChIKey is FFKLTBKMVMEKQD-NYHFZMIOSA-N. The full InChI is InChI=1S/C32H31N9O10/c1-14(2)22-30-40-21(13-50-30)29-39-18(12-49-29)26-35-16(8-45-26)23(42)34-15(6-7-33-31(44)51-32(3,4)5)25-37-20(10-47-25)28-38-19(11-48-28)27-36-17(9-46-27)24(43)41-22/h8-15,22H,6-7H2,1-5H3,(H,33,44)(H,34,42)(H,41,43)/t15-,22-/m0/s1.

What are the key properties of tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate?

tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate has a molecular weight of 701.65 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]carbamate is sourced from PubChem (CID 46887495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).