tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

C40H74N10O11 — CID 174344107

IUPACtert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
SMILESCNCCCCCCNC(=O)CC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C40H74N10O11/c1-39(2,3)60-37(58)43-22-14-10-16-27-34(55)47-25-32(53)45-24-31(52)46-26-33(54)48-28(17-11-15-23-44-38(59)61-40(4,5)6)35(56)50-29(36(57)49-27)18-19-30(51)42-21-13-9-8-12-20-41-7/h27-29,33,41,48,54H,8-26H2,1-7H3,(H,42,51)(H,43,58)(H,44,59)(H,45,53)(H,46,52)(H,47,55)(H,49,57)(H,50,56)/t27-,28-,29-,33?/m0/s1
InChIKeyUZZYGJRKUYPORS-ILDRXRELSA-N
MW871.09 g/mol
LogP-0.34
Rot. Bonds20

About tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 174344107) has the molecular formula C40H74N10O11 and a molecular weight of 871.09 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
PubChem CID174344107
Molecular FormulaC40H74N10O11
Molecular Weight871.09 g/mol
Exact Mass870.55
IUPAC Nametert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
SMILESCNCCCCCCNC(=O)CC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C40H74N10O11/c1-39(2,3)60-37(58)43-22-14-10-16-27-34(55)47-25-32(53)45-24-31(52)46-26-33(54)48-28(17-11-15-23-44-38(59)61-40(4,5)6)35(56)50-29(36(57)49-27)18-19-30(51)42-21-13-9-8-12-20-41-7/h27-29,33,41,48,54H,8-26H2,1-7H3,(H,42,51)(H,43,58)(H,44,59)(H,45,53)(H,46,52)(H,47,55)(H,49,57)(H,50,56)/t27-,28-,29-,33?/m0/s1
InChIKeyUZZYGJRKUYPORS-ILDRXRELSA-N
XLogP-0.34
TPSA295.55 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 5-0.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 174344107) is tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is CNCCCCCCNC(=O)CC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?
The InChIKey is UZZYGJRKUYPORS-ILDRXRELSA-N. The full InChI is InChI=1S/C40H74N10O11/c1-39(2,3)60-37(58)43-22-14-10-16-27-34(55)47-25-32(53)45-24-31(52)46-26-33(54)48-28(17-11-15-23-44-38(59)61-40(4,5)6)35(56)50-29(36(57)49-27)18-19-30(51)42-21-13-9-8-12-20-41-7/h27-29,33,41,48,54H,8-26H2,1-7H3,(H,42,51)(H,43,58)(H,44,59)(H,45,53)(H,46,52)(H,47,55)(H,49,57)(H,50,56)/t27-,28-,29-,33?/m0/s1.
What are the key properties of tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?
tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 871.09 g/mol, XLogP of -0.34, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2S,5S,8S)-18-hydroxy-5-[3-[6-(methylamino)hexylamino]-3-oxopropyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 174344107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).