(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C71H106N22O17S2 — CID 25085904

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25085904) has the molecular formula C71H106N22O17S2 and a molecular weight of 1603.90 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25085904
• Molecular Formula: C71H106N22O17S2
• Molecular Weight: 1603.90 g/mol
• Exact Mass: 1602.75
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(N)=O)C(C)CC
• InChI: InChI=1S/C71H106N22O17S2/c1-8-36(3)57(88-61(101)43(72)19-15-25-78-71(76)77)69(109)86-49(31-54(73)95)65(105)84-50(32-55(74)96)66(106)89-58(37(4)9-2)70(110)92-33-42(93-34-51(90-91-93)39-16-11-10-12-17-39)30-53(92)68(108)85-48(29-41-28-40-18-13-14-20-44(40)80-41)64(104)87-52(35-94)67(107)83-46(21-22-56(97)98)62(102)79-38(5)60(100)82-47(24-27-112-7)63(103)81-45(59(75)99)23-26-111-6/h10-14,16-18,20,28,34,36-38,42-43,45-50,52-53,57-58,80,94H,8-9,15,19,21-27,29-33,35,72H2,1-7H3,(H2,73,95)(H2,74,96)(H2,75,99)(H,79,102)(H,81,103)(H,82,100)(H,83,107)(H,84,105)(H,85,108)(H,86,109)(H,87,104)(H,88,101)(H,89,106)(H,97,98)(H4,76,77,78)/t36?,37?,38-,42-,43-,45-,46-,47-,48-,49-,50-,52-,53-,57-,58-/m0/s1
• InChIKey: NRYXORORZLCPHB-JTAUFLCQSA-N
• XLogP: -4.25
• TPSA: 635.03 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.90
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

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,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 25085904) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-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,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC(C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(N)=O)C(C)CC.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NRYXORORZLCPHB-JTAUFLCQSA-N. The full InChI is InChI=1S/C71H106N22O17S2/c1-8-36(3)57(88-61(101)43(72)19-15-25-78-71(76)77)69(109)86-49(31-54(73)95)65(105)84-50(32-55(74)96)66(106)89-58(37(4)9-2)70(110)92-33-42(93-34-51(90-91-93)39-16-11-10-12-17-39)30-53(92)68(108)85-48(29-41-28-40-18-13-14-20-44(40)80-41)64(104)87-52(35-94)67(107)83-46(21-22-56(97)98)62(102)79-38(5)60(100)82-47(24-27-112-7)63(103)81-45(59(75)99)23-26-111-6/h10-14,16-18,20,28,34,36-38,42-43,45-50,52-53,57-58,80,94H,8-9,15,19,21-27,29-33,35,72H2,1-7H3,(H2,73,95)(H2,74,96)(H2,75,99)(H,79,102)(H,81,103)(H,82,100)(H,83,107)(H,84,105)(H,85,108)(H,86,109)(H,87,104)(H,88,101)(H,89,106)(H,97,98)(H4,76,77,78)/t36?,37?,38-,42-,43-,45-,46-,47-,48-,49-,50-,52-,53-,57-,58-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1603.90 g/mol, XLogP of -4.25, 48 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25085904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).