(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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

C73H122N18O21 — CID 177296593

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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 177296593) has the molecular formula C73H122N18O21 and a molecular weight of 1587.88 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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: 177296593
• Molecular Formula: C73H122N18O21
• Molecular Weight: 1587.88 g/mol
• Exact Mass: 1586.90
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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(C)(C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NCc1ccccc1)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/C73H122N18O21/c1-11-13-23-45(82-65(106)49(27-31-54(75)92)84-64(105)47(25-18-19-35-74)89-71(112)73(9,10)91-69(110)48(24-14-12-2)83-68(109)53(38-58(99)100)79-39-44-21-16-15-17-22-44)63(104)86-51(29-33-56(95)96)67(108)87-52(30-34-57(97)98)66(107)85-50(28-32-55(93)94)62(103)81-43(8)60(101)90-59(41(5)6)70(111)88-46(26-20-36-78-72(76)77)61(102)80-42(7)37-40(3)4/h15-17,21-22,40-43,45-53,59,79H,11-14,18-20,23-39,74H2,1-10H3,(H2,75,92)(H,80,102)(H,81,103)(H,82,106)(H,83,109)(H,84,105)(H,85,107)(H,86,104)(H,87,108)(H,88,111)(H,89,112)(H,90,101)(H,91,110)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H4,76,77,78)/t42-,43+,45+,46-,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
• InChIKey: IYTVKCNCZPVHAI-HIAQUAHDSA-N
• XLogP: -1.99
• TPSA: 643.94 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 58
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.88
LogP ≤ 5	-1.99
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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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 177296593) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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(C)(C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NCc1ccccc1)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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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 IYTVKCNCZPVHAI-HIAQUAHDSA-N. The full InChI is InChI=1S/C73H122N18O21/c1-11-13-23-45(82-65(106)49(27-31-54(75)92)84-64(105)47(25-18-19-35-74)89-71(112)73(9,10)91-69(110)48(24-14-12-2)83-68(109)53(38-58(99)100)79-39-44-21-16-15-17-22-44)63(104)86-51(29-33-56(95)96)67(108)87-52(30-34-57(97)98)66(107)85-50(28-32-55(93)94)62(103)81-43(8)60(101)90-59(41(5)6)70(111)88-46(26-20-36-78-72(76)77)61(102)80-42(7)37-40(3)4/h15-17,21-22,40-43,45-53,59,79H,11-14,18-20,23-39,74H2,1-10H3,(H2,75,92)(H,80,102)(H,81,103)(H,82,106)(H,83,109)(H,84,105)(H,85,107)(H,86,104)(H,87,108)(H,88,111)(H,89,112)(H,90,101)(H,91,110)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H4,76,77,78)/t42-,43+,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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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 1587.88 g/mol, XLogP of -1.99, 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-[[2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-carboxypropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-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 177296593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).