(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C72H120N18O21 — CID 177296601

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177296601) has the molecular formula C72H120N18O21 and a molecular weight of 1573.86 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177296601
• Molecular Formula: C72H120N18O21
• Molecular Weight: 1573.86 g/mol
• Exact Mass: 1572.89
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CCCC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)CC(C)C)C(C)C
• InChI: InChI=1S/C72H120N18O21/c1-9-11-21-45(81-61(101)44(74)38-58(98)99)64(104)84-49(26-25-43-19-14-13-15-20-43)67(107)83-47(23-16-17-35-73)66(106)85-50(27-31-54(75)91)68(108)82-46(22-12-10-2)65(105)87-52(29-33-56(94)95)70(110)88-53(30-34-57(96)97)69(109)86-51(28-32-55(92)93)63(103)80-42(8)60(100)90-59(40(5)6)71(111)89-48(24-18-36-78-72(76)77)62(102)79-41(7)37-39(3)4/h13-15,19-20,39-42,44-53,59H,9-12,16-18,21-38,73-74H2,1-8H3,(H2,75,91)(H,79,102)(H,80,103)(H,81,101)(H,82,108)(H,83,107)(H,84,104)(H,85,106)(H,86,109)(H,87,105)(H,88,110)(H,89,111)(H,90,100)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H4,76,77,78)/t41-,42+,44+,45+,46+,47+,48+,49-,50+,51+,52+,53+,59+/m1/s1
• InChIKey: JXOJUOSTDGZHEO-SBFAXEMRSA-N
• XLogP: -2.60
• TPSA: 657.93 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 58
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.86
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	21
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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 177296601) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CCCC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)CC(C)C)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JXOJUOSTDGZHEO-SBFAXEMRSA-N. The full InChI is InChI=1S/C72H120N18O21/c1-9-11-21-45(81-61(101)44(74)38-58(98)99)64(104)84-49(26-25-43-19-14-13-15-20-43)67(107)83-47(23-16-17-35-73)66(106)85-50(27-31-54(75)91)68(108)82-46(22-12-10-2)65(105)87-52(29-33-56(94)95)70(110)88-53(30-34-57(96)97)69(109)86-51(28-32-55(92)93)63(103)80-42(8)60(100)90-59(40(5)6)71(111)89-48(24-18-36-78-72(76)77)62(102)79-41(7)37-39(3)4/h13-15,19-20,39-42,44-53,59H,9-12,16-18,21-38,73-74H2,1-8H3,(H2,75,91)(H,79,102)(H,80,103)(H,81,101)(H,82,108)(H,83,107)(H,84,104)(H,85,106)(H,86,109)(H,87,105)(H,88,110)(H,89,111)(H,90,100)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H4,76,77,78)/t41-,42+,44+,45+,46+,47+,48+,49-,50+,51+,52+,53+,59+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1573.86 g/mol, XLogP of -2.60, 58 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-phenylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177296601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).