(2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide

C42H71N11O8 — CID 165002758

About (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide

(2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide (PubChem CID 165002758) has the molecular formula C42H71N11O8 and a molecular weight of 858.10 g/mol. Its IUPAC name is (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide
• PubChem CID: 165002758
• Molecular Formula: C42H71N11O8
• Molecular Weight: 858.10 g/mol
• Exact Mass: 857.55
• IUPAC Name: (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide
• SMILES: CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CCN)CCNC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C42H71N11O8/c1-6-10-29-41(60)53-35(25(4)5)42(61)47-20-16-32(49-37(56)28(46)13-17-43)40(59)51-31(15-19-45)39(58)52-33(22-26-11-8-7-9-12-26)34(54)23-27(21-24(2)3)36(55)48-30(14-18-44)38(57)50-29/h7-9,11-12,24-25,27-33,35H,6,10,13-23,43-46H2,1-5H3,(H,47,61)(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,58)(H,53,60)/t27-,28-,29+,30+,31+,32+,33-,35+/m1/s1
• InChIKey: ZTXXXPMVYVRLEZ-HWGQVLFISA-N
• XLogP: -1.89
• TPSA: 324.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.10
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide?

The IUPAC name of (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide (CID 165002758) is (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide.

What is the SMILES notation for (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide?

The canonical SMILES for (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide is CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CCN)CCNC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide?

The InChIKey is ZTXXXPMVYVRLEZ-HWGQVLFISA-N. The full InChI is InChI=1S/C42H71N11O8/c1-6-10-29-41(60)53-35(25(4)5)42(61)47-20-16-32(49-37(56)28(46)13-17-43)40(59)51-31(15-19-45)39(58)52-33(22-26-11-8-7-9-12-26)34(54)23-27(21-24(2)3)36(55)48-30(14-18-44)38(57)50-29/h7-9,11-12,24-25,27-33,35H,6,10,13-23,43-46H2,1-5H3,(H,47,61)(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,58)(H,53,60)/t27-,28-,29+,30+,31+,32+,33-,35+/m1/s1.

What are the key properties of (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide?

(2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide has a molecular weight of 858.10 g/mol, XLogP of -1.89, 15 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,4-diamino-N-[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-8-propan-2-yl-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]butanamide is sourced from PubChem (CID 165002758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).