4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide

C54H80N12O21 — CID 171532159

About 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide

4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide (PubChem CID 171532159) has the molecular formula C54H80N12O21 and a molecular weight of 1233.30 g/mol. Its IUPAC name is 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide.

Molecular Properties

• Compound Name: 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide
• PubChem CID: 171532159
• Molecular Formula: C54H80N12O21
• Molecular Weight: 1233.30 g/mol
• Exact Mass: 1232.56
• IUPAC Name: 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide
• SMILES: CC.CC(C)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC=O.CCNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC.NC=O
• InChI: InChI=1S/C36H46N6O12.C15H25N5O8.C2H6.CH3NO/c1-20(2)21(3)38-33(51)25(14-22-10-6-4-7-11-22)39-34(52)26(15-23-12-8-5-9-13-23)40-35(53)28(18-31(48)49)42-36(54)27(17-30(46)47)41-32(50)24(37-19-43)16-29(44)45;1-3-17-10(21)6-18-11(22)7-19-14(27)9(5-13(25)26)20-15(28)8(16-2)4-12(23)24;1-2;2-1-3/h4-13,19-21,24-28H,14-18H2,1-3H3,(H,37,43)(H,38,51)(H,39,52)(H,40,53)(H,41,50)(H,42,54)(H,44,45)(H,46,47)(H,48,49);8-9,16H,3-7H2,1-2H3,(H,17,21)(H,18,22)(H,19,27)(H,20,28)(H,23,24)(H,25,26);1-2H3;1H,(H2,2,3)
• InChIKey: SQZVQWWWPZQIQW-UHFFFAOYSA-N
• XLogP: -4.38
• TPSA: 532.62 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.30
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide?

The IUPAC name of 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide (CID 171532159) is 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide.

What is the SMILES notation for 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide?

The canonical SMILES for 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide is CC.CC(C)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC=O.CCNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC.NC=O.

What is the InChIKey of 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide?

The InChIKey is SQZVQWWWPZQIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O12.C15H25N5O8.C2H6.CH3NO/c1-20(2)21(3)38-33(51)25(14-22-10-6-4-7-11-22)39-34(52)26(15-23-12-8-5-9-13-23)40-35(53)28(18-31(48)49)42-36(54)27(17-30(46)47)41-32(50)24(37-19-43)16-29(44)45;1-3-17-10(21)6-18-11(22)7-19-14(27)9(5-13(25)26)20-15(28)8(16-2)4-12(23)24;1-2;2-1-3/h4-13,19-21,24-28H,14-18H2,1-3H3,(H,37,43)(H,38,51)(H,39,52)(H,40,53)(H,41,50)(H,42,54)(H,44,45)(H,46,47)(H,48,49);8-9,16H,3-7H2,1-2H3,(H,17,21)(H,18,22)(H,19,27)(H,20,28)(H,23,24)(H,25,26);1-2H3;1H,(H2,2,3).

What are the key properties of 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide?

4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide has a molecular weight of 1233.30 g/mol, XLogP of -4.38, 36 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide is sourced from PubChem (CID 171532159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).