(2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C64H99N11O11 — CID 171639453

About (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 171639453) has the molecular formula C64H99N11O11 and a molecular weight of 1198.56 g/mol. Its IUPAC name is (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 171639453
• Molecular Formula: C64H99N11O11
• Molecular Weight: 1198.56 g/mol
• Exact Mass: 1197.75
• IUPAC Name: (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)NCCCCOc1cccc(C(C(=O)N[C@H](CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc2ccc(O)cc2)c2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C64H99N11O11/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-32-56(78)73-54(62(83)84)37-38-57(79)72-52(30-20-21-39-65)59(80)68-40-22-23-44-86-51-29-24-28-49(45-51)58(48-26-17-16-18-27-48)61(82)74-53(60(81)71-46-47-33-35-50(76)36-34-47)31-25-41-69-63(66)75-64(85)70-43-42-67-55(77)4-2/h16-18,24,26-29,33-36,45,52-54,58,76H,3-15,19-23,25,30-32,37-44,46,65H2,1-2H3,(H,67,77)(H,68,80)(H,71,81)(H,72,79)(H,73,78)(H,74,82)(H,83,84)(H4,66,69,70,75,85)/t52-,53+,54-,58?/m0/s1
• InChIKey: OGXVTNALQWPSEM-PQXMCUODSA-N
• XLogP: 6.97
• TPSA: 346.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1198.56
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 171639453) is (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)NCCCCOc1cccc(C(C(=O)N[C@H](CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc2ccc(O)cc2)c2ccccc2)c1)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is OGXVTNALQWPSEM-PQXMCUODSA-N. The full InChI is InChI=1S/C64H99N11O11/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-32-56(78)73-54(62(83)84)37-38-57(79)72-52(30-20-21-39-65)59(80)68-40-22-23-44-86-51-29-24-28-49(45-51)58(48-26-17-16-18-27-48)61(82)74-53(60(81)71-46-47-33-35-50(76)36-34-47)31-25-41-69-63(66)75-64(85)70-43-42-67-55(77)4-2/h16-18,24,26-29,33-36,45,52-54,58,76H,3-15,19-23,25,30-32,37-44,46,65H2,1-2H3,(H,67,77)(H,68,80)(H,71,81)(H,72,79)(H,73,78)(H,74,82)(H,83,84)(H4,66,69,70,75,85)/t52-,53+,54-,58?/m0/s1.

What are the key properties of (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

(2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1198.56 g/mol, XLogP of 6.97, 46 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-6-amino-1-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 171639453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).