(2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

C79H144N20O19 — CID 135173383

About (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

(2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 135173383) has the molecular formula C79H144N20O19 and a molecular weight of 1678.14 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 135173383
• Molecular Formula: C79H144N20O19
• Molecular Weight: 1678.14 g/mol
• Exact Mass: 1677.09
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC[C@@](C=O)(CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C79H144N20O19/c1-15-49(7)64(95-73(110)58-26-21-37-98(58)77(114)62(47(3)4)93-66(103)51(9)84-13)75(112)88-53(11)68(105)90-56(28-30-60(82)101)71(108)92-55(25-17-19-33-80)70(107)87-36-24-40-117-42-44-118-43-41-116-39-23-35-86-45-79(46-100,32-18-20-34-81)97-72(109)57(29-31-61(83)102)91-69(106)54(12)89-76(113)65(50(8)16-2)96-74(111)59-27-22-38-99(59)78(115)63(48(5)6)94-67(104)52(10)85-14/h46-59,62-65,84-86H,15-45,80-81H2,1-14H3,(H2,82,101)(H2,83,102)(H,87,107)(H,88,112)(H,89,113)(H,90,105)(H,91,106)(H,92,108)(H,93,103)(H,94,104)(H,95,110)(H,96,111)(H,97,109)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-,64-,65-,79+/m0/s1
• InChIKey: JIHCQZNQUKDXIR-JQUARSKTSA-N
• XLogP: -3.63
• TPSA: 579.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.14
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (CID 135173383) is (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC[C@@](C=O)(CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is JIHCQZNQUKDXIR-JQUARSKTSA-N. The full InChI is InChI=1S/C79H144N20O19/c1-15-49(7)64(95-73(110)58-26-21-37-98(58)77(114)62(47(3)4)93-66(103)51(9)84-13)75(112)88-53(11)68(105)90-56(28-30-60(82)101)71(108)92-55(25-17-19-33-80)70(107)87-36-24-40-117-42-44-118-43-41-116-39-23-35-86-45-79(46-100,32-18-20-34-81)97-72(109)57(29-31-61(83)102)91-69(106)54(12)89-76(113)65(50(8)16-2)96-74(111)59-27-22-38-99(59)78(115)63(48(5)6)94-67(104)52(10)85-14/h46-59,62-65,84-86H,15-45,80-81H2,1-14H3,(H2,82,101)(H2,83,102)(H,87,107)(H,88,112)(H,89,113)(H,90,105)(H,91,106)(H,92,108)(H,93,103)(H,94,104)(H,95,110)(H,96,111)(H,97,109)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-,64-,65-,79+/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

(2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1678.14 g/mol, XLogP of -3.63, 62 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[3-[2-[2-[3-[[(2R)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-formylhexyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 135173383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).