tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate

C31H28N4O4 — CID 71174559

IUPACtert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CC1
InChIInChI=1S/C31H28N4O4/c1-31(2,3)39-30(38)32-16-12-14-17(15-13-16)35-21-11-7-5-9-19(21)23-25-24(28(36)34-29(25)37)22-18-8-4-6-10-20(18)33-26(22)27(23)35/h4-12,14,16-17,33H,13,15H2,1-3H3,(H,32,38)(H,34,36,37)
InChIKeyGTYMPOVFRRCFSC-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.10
Rot. Bonds2

About tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate

tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate (PubChem CID 71174559) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate
PubChem CID71174559
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Nametert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CC1
InChIInChI=1S/C31H28N4O4/c1-31(2,3)39-30(38)32-16-12-14-17(15-13-16)35-21-11-7-5-9-19(21)23-25-24(28(36)34-29(25)37)22-18-8-4-6-10-20(18)33-26(22)27(23)35/h4-12,14,16-17,33H,13,15H2,1-3H3,(H,32,38)(H,34,36,37)
InChIKeyGTYMPOVFRRCFSC-UHFFFAOYSA-N
XLogP6.10
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate (CID 71174559) is tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CC1.
What is the InChIKey of tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is GTYMPOVFRRCFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-31(2,3)39-30(38)32-16-12-14-17(15-13-16)35-21-11-7-5-9-19(21)23-25-24(28(36)34-29(25)37)22-18-8-4-6-10-20(18)33-26(22)27(23)35/h4-12,14,16-17,33H,13,15H2,1-3H3,(H,32,38)(H,34,36,37).
What are the key properties of tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 520.59 g/mol, XLogP of 6.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 71174559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).