tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C44H75N9O8S — CID 165030167

About tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 165030167) has the molecular formula C44H75N9O8S and a molecular weight of 890.21 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 165030167
• Molecular Formula: C44H75N9O8S
• Molecular Weight: 890.21 g/mol
• Exact Mass: 889.55
• IUPAC Name: tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC[C@H](C)C(CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)NCCN
• InChI: InChI=1S/C44H75N9O8S/c1-9-32(2)37(42(59)46-16-15-45)26-39(56)38(14-25-62-8)49-43(60)48-36-12-10-35(11-13-36)27-47-40(57)30-52-21-19-50(28-33(3)54)17-18-51(29-34(4)55)20-23-53(24-22-52)31-41(58)61-44(5,6)7/h10-13,32,37-38H,9,14-31,45H2,1-8H3,(H,46,59)(H,47,57)(H2,48,49,60)/t32-,37?,38-/m0/s1
• InChIKey: YZTVBFNXUQVDFO-RGYKJDNFSA-N
• XLogP: 1.98
• TPSA: 215.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.21
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 165030167) is tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC[C@H](C)C(CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)NCCN.

What is the InChIKey of tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is YZTVBFNXUQVDFO-RGYKJDNFSA-N. The full InChI is InChI=1S/C44H75N9O8S/c1-9-32(2)37(42(59)46-16-15-45)26-39(56)38(14-25-62-8)49-43(60)48-36-12-10-35(11-13-36)27-47-40(57)30-52-21-19-50(28-33(3)54)17-18-51(29-34(4)55)20-23-53(24-22-52)31-41(58)61-44(5,6)7/h10-13,32,37-38H,9,14-31,45H2,1-8H3,(H,46,59)(H,47,57)(H2,48,49,60)/t32-,37?,38-/m0/s1.

What are the key properties of tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 890.21 g/mol, XLogP of 1.98, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 165030167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).