4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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

C67H100N20O15S2 — CID 139251616

About 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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

4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 139251616) has the molecular formula C67H100N20O15S2 and a molecular weight of 1489.80 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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: 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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: 139251616
• Molecular Formula: C67H100N20O15S2
• Molecular Weight: 1489.80 g/mol
• Exact Mass: 1488.71
• IUPAC Name: 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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: CC[C@H](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](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(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@@H](C)CC
• InChI: InChI=1S/C67H100N20O15S2/c1-8-35(3)54(82-58(94)42(68)19-15-25-73-67(71)72)65(101)80-48(30-52(69)89)62(98)83-55(36(4)9-2)66(102)86-32-40(87-33-49(84-85-87)38-16-11-10-12-17-38)29-51(86)64(100)79-47(28-39-31-74-43-20-14-13-18-41(39)43)61(97)81-50(34-88)63(99)78-45(21-22-53(90)91)59(95)75-37(5)57(93)77-46(24-27-104-7)60(96)76-44(56(70)92)23-26-103-6/h10-14,16-18,20,31,33,35-37,40,42,44-48,50-51,54-55,74,88H,8-9,15,19,21-30,32,34,68H2,1-7H3,(H2,69,89)(H2,70,92)(H,75,95)(H,76,96)(H,77,93)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,82,94)(H,83,98)(H,90,91)(H4,71,72,73)/t35-,36-,37-,40-,42-,44-,45?,46-,47-,48-,50-,51-,54-,55-/m0/s1
• InChIKey: LQSKNFLRYYFYFE-KGLYTIIUSA-N
• XLogP: -2.61
• TPSA: 562.84 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.80
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

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 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 139251616) is 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 CC[C@H](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](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(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@@H](C)CC.

What is the InChIKey of 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 LQSKNFLRYYFYFE-KGLYTIIUSA-N. The full InChI is InChI=1S/C67H100N20O15S2/c1-8-35(3)54(82-58(94)42(68)19-15-25-73-67(71)72)65(101)80-48(30-52(69)89)62(98)83-55(36(4)9-2)66(102)86-32-40(87-33-49(84-85-87)38-16-11-10-12-17-38)29-51(86)64(100)79-47(28-39-31-74-43-20-14-13-18-41(39)43)61(97)81-50(34-88)63(99)78-45(21-22-53(90)91)59(95)75-37(5)57(93)77-46(24-27-104-7)60(96)76-44(56(70)92)23-26-103-6/h10-14,16-18,20,31,33,35-37,40,42,44-48,50-51,54-55,74,88H,8-9,15,19,21-30,32,34,68H2,1-7H3,(H2,69,89)(H2,70,92)(H,75,95)(H,76,96)(H,77,93)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,82,94)(H,83,98)(H,90,91)(H4,71,72,73)/t35-,36-,37-,40-,42-,44-,45?,46-,47-,48-,50-,51-,54-,55-/m0/s1.

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

4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 1489.80 g/mol, XLogP of -2.61, 44 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-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 139251616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).