(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid

C82H132N20O20 — CID 175809528

About (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 175809528) has the molecular formula C82H132N20O20 and a molecular weight of 1718.08 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175809528
• Molecular Formula: C82H132N20O20
• Molecular Weight: 1718.08 g/mol
• Exact Mass: 1716.99
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C82H132N20O20/c1-13-47(11)66(78(118)98-67(48(12)14-2)77(117)96-65(46(9)10)81(121)122)97-74(114)58-29-22-38-102(58)80(120)54(40-49-23-16-15-17-24-49)93-71(111)55-26-19-35-99(55)60(104)41-88-69(109)51(25-18-34-87-82(85)86)90-75(115)63(44(5)6)94-72(112)56-27-20-36-100(56)61(105)42-89-70(110)53(39-43(3)4)92-76(116)64(45(7)8)95-73(113)57-28-21-37-101(57)79(119)52(31-33-62(106)107)91-68(108)50(83)30-32-59(84)103/h15-17,23-24,43-48,50-58,63-67H,13-14,18-22,25-42,83H2,1-12H3,(H2,84,103)(H,88,109)(H,89,110)(H,90,115)(H,91,108)(H,92,116)(H,93,111)(H,94,112)(H,95,113)(H,96,117)(H,97,114)(H,98,118)(H,106,107)(H,121,122)(H4,85,86,87)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-,64?,65-,66-,67-/m0/s1
• InChIKey: PPVAFXCDRSDSNA-ZSUSKCOQSA-N
• XLogP: -2.51
• TPSA: 609.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.08
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	17
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)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 175809528) is (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PPVAFXCDRSDSNA-ZSUSKCOQSA-N. The full InChI is InChI=1S/C82H132N20O20/c1-13-47(11)66(78(118)98-67(48(12)14-2)77(117)96-65(46(9)10)81(121)122)97-74(114)58-29-22-38-102(58)80(120)54(40-49-23-16-15-17-24-49)93-71(111)55-26-19-35-99(55)60(104)41-88-69(109)51(25-18-34-87-82(85)86)90-75(115)63(44(5)6)94-72(112)56-27-20-36-100(56)61(105)42-89-70(110)53(39-43(3)4)92-76(116)64(45(7)8)95-73(113)57-28-21-37-101(57)79(119)52(31-33-62(106)107)91-68(108)50(83)30-32-59(84)103/h15-17,23-24,43-48,50-58,63-67H,13-14,18-22,25-42,83H2,1-12H3,(H2,84,103)(H,88,109)(H,89,110)(H,90,115)(H,91,108)(H,92,116)(H,93,111)(H,94,112)(H,95,113)(H,96,117)(H,97,114)(H,98,118)(H,106,107)(H,121,122)(H4,85,86,87)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-,64?,65-,66-,67-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1718.08 g/mol, XLogP of -2.51, 48 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175809528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).