tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C38H61N7O12 — CID 70870694

IUPACtert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@@H]1COC/C=C/COC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C38H61N7O12/c1-22(2)29-34(50)41-24(31(47)39-19-28(46)54-8)20-55-17-9-10-18-56-21-25(32(48)42-30(23(3)4)35(51)43-29)40-33(49)26-13-11-15-44(26)36(52)27-14-12-16-45(27)37(53)57-38(5,6)7/h9-10,22-27,29-30H,11-21H2,1-8H3,(H,39,47)(H,40,49)(H,41,50)(H,42,48)(H,43,51)/b10-9+/t24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyIWOBEUCGDQAEOX-XQWVXEMQSA-N
MW807.94 g/mol
LogP-0.48
Rot. Bonds8

About tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70870694) has the molecular formula C38H61N7O12 and a molecular weight of 807.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID70870694
Molecular FormulaC38H61N7O12
Molecular Weight807.94 g/mol
Exact Mass807.44
IUPAC Nametert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@@H]1COC/C=C/COC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C38H61N7O12/c1-22(2)29-34(50)41-24(31(47)39-19-28(46)54-8)20-55-17-9-10-18-56-21-25(32(48)42-30(23(3)4)35(51)43-29)40-33(49)26-13-11-15-44(26)36(52)27-14-12-16-45(27)37(53)57-38(5,6)7/h9-10,22-27,29-30H,11-21H2,1-8H3,(H,39,47)(H,40,49)(H,41,50)(H,42,48)(H,43,51)/b10-9+/t24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyIWOBEUCGDQAEOX-XQWVXEMQSA-N
XLogP-0.48
TPSA240.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70870694) is tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COC(=O)CNC(=O)[C@@H]1COC/C=C/COC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is IWOBEUCGDQAEOX-XQWVXEMQSA-N. The full InChI is InChI=1S/C38H61N7O12/c1-22(2)29-34(50)41-24(31(47)39-19-28(46)54-8)20-55-17-9-10-18-56-21-25(32(48)42-30(23(3)4)35(51)43-29)40-33(49)26-13-11-15-44(26)36(52)27-14-12-16-45(27)37(53)57-38(5,6)7/h9-10,22-27,29-30H,11-21H2,1-8H3,(H,39,47)(H,40,49)(H,41,50)(H,42,48)(H,43,51)/b10-9+/t24-,25-,26-,27-,29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 807.94 g/mol, XLogP of -0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-[[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70870694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).