(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide

C59H100N12O13 — CID 122467954

About (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide (PubChem CID 122467954) has the molecular formula C59H100N12O13 and a molecular weight of 1185.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide
• PubChem CID: 122467954
• Molecular Formula: C59H100N12O13
• Molecular Weight: 1185.52 g/mol
• Exact Mass: 1184.75
• IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide
• SMILES: CCN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](NC=O)[C@@H](C)O
• InChI: InChI=1S/C59H100N12O13/c1-21-66(15)58(83)46(29-35(6)7)70(19)56(81)40(13)68(17)54(79)38(11)63-51(76)43(27-33(2)3)65-52(77)45(28-34(4)5)69(18)55(80)39(12)62-50(75)37(10)61-53(78)49(36(8)9)71(20)57(82)44(30-42-25-23-22-24-26-42)64-47(74)31-67(16)59(84)48(41(14)73)60-32-72/h22-26,32-41,43-46,48-49,73H,21,27-31H2,1-20H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,74)(H,65,77)/t37-,38-,39-,40+,41+,43-,44-,45-,46-,48-,49-/m0/s1
• InChIKey: LHVIIOMWHMNXFN-CPWXDFRASA-N
• XLogP: 0.27
• TPSA: 316.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.52
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide (CID 122467954) is (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide is CCN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](NC=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide?

The InChIKey is LHVIIOMWHMNXFN-CPWXDFRASA-N. The full InChI is InChI=1S/C59H100N12O13/c1-21-66(15)58(83)46(29-35(6)7)70(19)56(81)40(13)68(17)54(79)38(11)63-51(76)43(27-33(2)3)65-52(77)45(28-34(4)5)69(18)55(80)39(12)62-50(75)37(10)61-53(78)49(36(8)9)71(20)57(82)44(30-42-25-23-22-24-26-42)64-47(74)31-67(16)59(84)48(41(14)73)60-32-72/h22-26,32-41,43-46,48-49,73H,21,27-31H2,1-20H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,74)(H,65,77)/t37-,38-,39-,40+,41+,43-,44-,45-,46-,48-,49-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide has a molecular weight of 1185.52 g/mol, XLogP of 0.27, 34 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-formamido-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 122467954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).