(2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide

C48H87N11O13 — CID 121479232

About (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide

(2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide (PubChem CID 121479232) has the molecular formula C48H87N11O13 and a molecular weight of 1026.29 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide
• PubChem CID: 121479232
• Molecular Formula: C48H87N11O13
• Molecular Weight: 1026.29 g/mol
• Exact Mass: 1025.65
• IUPAC Name: (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide
• SMILES: CCC(=O)NC(=O)N(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C[C@H](C)CC(O)O)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C48H87N11O13/c1-19-31(42(66)53(12)25-36(61)54(13)32(21-26(3)4)41(65)52-38(28(7)8)44(68)58(17)46(49)70)50-40(64)33(23-30(11)24-37(62)63)55(14)45(69)39(29(9)10)57(16)43(67)34(22-27(5)6)56(15)48(72)59(18)47(71)51-35(60)20-2/h26-34,37-39,62-63H,19-25H2,1-18H3,(H2,49,70)(H,50,64)(H,52,65)(H,51,60,71)/t30-,31-,32-,33-,34-,38-,39-/m0/s1
• InChIKey: DCFWJTRFGJPUIA-PEWAHWRFSA-N
• XLogP: 0.97
• TPSA: 313.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.29
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide?

The IUPAC name of (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide (CID 121479232) is (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide is CCC(=O)NC(=O)N(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C[C@H](C)CC(O)O)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)C(N)=O)C(C)C)C(C)C.

What is the InChIKey of (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide?

The InChIKey is DCFWJTRFGJPUIA-PEWAHWRFSA-N. The full InChI is InChI=1S/C48H87N11O13/c1-19-31(42(66)53(12)25-36(61)54(13)32(21-26(3)4)41(65)52-38(28(7)8)44(68)58(17)46(49)70)50-40(64)33(23-30(11)24-37(62)63)55(14)45(69)39(29(9)10)57(16)43(67)34(22-27(5)6)56(15)48(72)59(18)47(71)51-35(60)20-2/h26-34,37-39,62-63H,19-25H2,1-18H3,(H2,49,70)(H,50,64)(H,52,65)(H,51,60,71)/t30-,31-,32-,33-,34-,38-,39-/m0/s1.

What are the key properties of (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide?

(2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide has a molecular weight of 1026.29 g/mol, XLogP of 0.97, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[carbamoyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-6,6-dihydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[methyl(propanoylcarbamoyl)carbamoyl]amino]pentanoyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 121479232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).