ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate

C43H72N12O15 — CID 139847641

About ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate

ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate (PubChem CID 139847641) has the molecular formula C43H72N12O15 and a molecular weight of 997.12 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate
• PubChem CID: 139847641
• Molecular Formula: C43H72N12O15
• Molecular Weight: 997.12 g/mol
• Exact Mass: 996.52
• IUPAC Name: ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C43H72N12O15/c1-10-22(4)34(54-32(60)20-49-42(68)70-43(7,8)9)39(65)47-18-30(58)51-26(17-29(45)57)41(67)55-15-13-14-27(55)38(64)52-25(16-28(44)56)37(63)50-24(6)36(62)46-19-31(59)53-35(23(5)11-2)40(66)48-21-33(61)69-12-3/h22-27,34-35H,10-21H2,1-9H3,(H2,44,56)(H2,45,57)(H,46,62)(H,47,65)(H,48,66)(H,49,68)(H,50,63)(H,51,58)(H,52,64)(H,53,59)(H,54,60)/t22-,23-,24-,25-,26-,27-,34-,35-/m0/s1
• InChIKey: PSMCKKNTNFCJSE-WUMXUCQFSA-N
• XLogP: -4.30
• TPSA: 403.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.12
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate (CID 139847641) is ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate?

The InChIKey is PSMCKKNTNFCJSE-WUMXUCQFSA-N. The full InChI is InChI=1S/C43H72N12O15/c1-10-22(4)34(54-32(60)20-49-42(68)70-43(7,8)9)39(65)47-18-30(58)51-26(17-29(45)57)41(67)55-15-13-14-27(55)38(64)52-25(16-28(44)56)37(63)50-24(6)36(62)46-19-31(59)53-35(23(5)11-2)40(66)48-21-33(61)69-12-3/h22-27,34-35H,10-21H2,1-9H3,(H2,44,56)(H2,45,57)(H,46,62)(H,47,65)(H,48,66)(H,49,68)(H,50,63)(H,51,58)(H,52,64)(H,53,59)(H,54,60)/t22-,23-,24-,25-,26-,27-,34-,35-/m0/s1.

What are the key properties of ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate?

ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate has a molecular weight of 997.12 g/mol, XLogP of -4.30, 28 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 139847641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).