tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C37H59N7O12 — CID 90138943

IUPACtert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)C1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)COC/C=C/CO1
InChIInChI=1S/C37H59N7O12/c1-21(2)27-31(48)41-28(22(3)4)32(49)42-34(33(50)38-19-26(45)53-8)55-18-10-9-17-54-20-23(29(46)40-27)39-30(47)24-13-11-15-43(24)35(51)25-14-12-16-44(25)36(52)56-37(5,6)7/h9-10,21-25,27-28,34H,11-20H2,1-8H3,(H,38,50)(H,39,47)(H,40,46)(H,41,48)(H,42,49)/b10-9+/t23-,24-,25-,27-,28-,34?/m0/s1
InChIKeyZYRAPGCOCFNGCF-YFXAIJCTSA-N
MW793.92 g/mol
LogP-0.52
Rot. Bonds8

About tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 90138943) has the molecular formula C37H59N7O12 and a molecular weight of 793.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID90138943
Molecular FormulaC37H59N7O12
Molecular Weight793.92 g/mol
Exact Mass793.42
IUPAC Nametert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)C1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)COC/C=C/CO1
InChIInChI=1S/C37H59N7O12/c1-21(2)27-31(48)41-28(22(3)4)32(49)42-34(33(50)38-19-26(45)53-8)55-18-10-9-17-54-20-23(29(46)40-27)39-30(47)24-13-11-15-43(24)35(51)25-14-12-16-44(25)36(52)56-37(5,6)7/h9-10,21-25,27-28,34H,11-20H2,1-8H3,(H,38,50)(H,39,47)(H,40,46)(H,41,48)(H,42,49)/b10-9+/t23-,24-,25-,27-,28-,34?/m0/s1
InChIKeyZYRAPGCOCFNGCF-YFXAIJCTSA-N
XLogP-0.52
TPSA240.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.92
LogP ≤ 5-0.52
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-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-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-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 90138943) is tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COC(=O)CNC(=O)C1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)COC/C=C/CO1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ZYRAPGCOCFNGCF-YFXAIJCTSA-N. The full InChI is InChI=1S/C37H59N7O12/c1-21(2)27-31(48)41-28(22(3)4)32(49)42-34(33(50)38-19-26(45)53-8)55-18-10-9-17-54-20-23(29(46)40-27)39-30(47)24-13-11-15-43(24)35(51)25-14-12-16-44(25)36(52)56-37(5,6)7/h9-10,21-25,27-28,34H,11-20H2,1-8H3,(H,38,50)(H,39,47)(H,40,46)(H,41,48)(H,42,49)/b10-9+/t23-,24-,25-,27-,28-,34?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 793.92 g/mol, XLogP of -0.52, 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-[[(5S,8S,11S,15E)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,7,10-trioxo-5,8-di(propan-2-yl)-1,13-dioxa-3,6,9-triazacycloheptadec-15-en-11-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90138943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).