(2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate

C45H60N8O10 — CID 170095583

About (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate

(2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate (PubChem CID 170095583) has the molecular formula C45H60N8O10 and a molecular weight of 873.02 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate
• PubChem CID: 170095583
• Molecular Formula: C45H60N8O10
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.44
• IUPAC Name: (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate
• SMILES: Cc1ccccc1C(=O)N[C@@H](CCN)C(=O)C(C)CC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCC(N)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C45H60N8O10/c1-25-7-5-6-8-31(25)42(57)52-35(15-16-46)40(55)26(2)9-12-32-30-11-14-38(62-20-18-48)34(23-30)33-21-29(10-13-37(33)61-19-17-47)22-36(53-41(56)27(3)50-43(32)58)44(59)51-28(4)45(60)63-24-39(49)54/h5-8,10-11,13-14,21,23,26-28,32,35-36H,9,12,15-20,22,24,46-48H2,1-4H3,(H2,49,54)(H,50,58)(H,51,59)(H,52,57)(H,53,56)/t26?,27-,28-,32-,35-,36-/m0/s1
• InChIKey: NUHAKOHHCOTGEM-PTPJMTOHSA-N
• XLogP: 0.63
• TPSA: 299.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

The IUPAC name of (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate (CID 170095583) is (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate.

What is the SMILES notation for (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

The canonical SMILES for (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate is Cc1ccccc1C(=O)N[C@@H](CCN)C(=O)C(C)CC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCC(N)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

The InChIKey is NUHAKOHHCOTGEM-PTPJMTOHSA-N. The full InChI is InChI=1S/C45H60N8O10/c1-25-7-5-6-8-31(25)42(57)52-35(15-16-46)40(55)26(2)9-12-32-30-11-14-38(62-20-18-48)34(23-30)33-21-29(10-13-37(33)61-19-17-47)22-36(53-41(56)27(3)50-43(32)58)44(59)51-28(4)45(60)63-24-39(49)54/h5-8,10-11,13-14,21,23,26-28,32,35-36H,9,12,15-20,22,24,46-48H2,1-4H3,(H2,49,54)(H,50,58)(H,51,59)(H,52,57)(H,53,56)/t26?,27-,28-,32-,35-,36-/m0/s1.

What are the key properties of (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

(2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate has a molecular weight of 873.02 g/mol, XLogP of 0.63, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) (2S)-2-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[(5S)-7-amino-3-methyl-5-[(2-methylbenzoyl)amino]-4-oxoheptyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate is sourced from PubChem (CID 170095583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).