(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

C59H101N21O18 — CID 175740485

About (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (PubChem CID 175740485) has the molecular formula C59H101N21O18 and a molecular weight of 1392.59 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 175740485
• Molecular Formula: C59H101N21O18
• Molecular Weight: 1392.59 g/mol
• Exact Mass: 1391.76
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C59H101N21O18/c1-9-30(6)47(77-43(87)26-69-52(92)34(16-18-38(61)82)74-55(95)37-15-11-21-79(37)44(88)27-70-54(94)36-14-12-22-80(36)58(98)48(32(8)81)75-40(84)23-60)57(97)71-31(7)50(90)67-24-41(85)72-35(17-19-39(62)83)53(93)73-33(13-10-20-66-59(64)65)51(91)68-25-42(86)76-46(29(4)5)56(96)78-45(28(2)3)49(63)89/h28-37,45-48,81H,9-27,60H2,1-8H3,(H2,61,82)(H2,62,83)(H2,63,89)(H,67,90)(H,68,91)(H,69,92)(H,70,94)(H,71,97)(H,72,85)(H,73,93)(H,74,95)(H,75,84)(H,76,86)(H,77,87)(H,78,96)(H4,64,65,66)/t30-,31-,32+,33-,34-,35-,36-,37-,45-,46-,47-,48-/m0/s1
• InChIKey: FXKCQOYXADCMAS-PTCABIDGSA-N
• XLogP: -9.90
• TPSA: 629.74 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.59
LogP ≤ 5	-9.90
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (CID 175740485) is (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The InChIKey is FXKCQOYXADCMAS-PTCABIDGSA-N. The full InChI is InChI=1S/C59H101N21O18/c1-9-30(6)47(77-43(87)26-69-52(92)34(16-18-38(61)82)74-55(95)37-15-11-21-79(37)44(88)27-70-54(94)36-14-12-22-80(36)58(98)48(32(8)81)75-40(84)23-60)57(97)71-31(7)50(90)67-24-41(85)72-35(17-19-39(62)83)53(93)73-33(13-10-20-66-59(64)65)51(91)68-25-42(86)76-46(29(4)5)56(96)78-45(28(2)3)49(63)89/h28-37,45-48,81H,9-27,60H2,1-8H3,(H2,61,82)(H2,62,83)(H2,63,89)(H,67,90)(H,68,91)(H,69,92)(H,70,94)(H,71,97)(H,72,85)(H,73,93)(H,74,95)(H,75,84)(H,76,86)(H,77,87)(H,78,96)(H4,64,65,66)/t30-,31-,32+,33-,34-,35-,36-,37-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide has a molecular weight of 1392.59 g/mol, XLogP of -9.90, 42 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 175740485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).