(2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide

C53H86N16O11 — CID 11722219

About (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 11722219) has the molecular formula C53H86N16O11 and a molecular weight of 1123.37 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 11722219
• Molecular Formula: C53H86N16O11
• Molecular Weight: 1123.37 g/mol
• Exact Mass: 1122.67
• IUPAC Name: (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1CN)[C@@H](C)O
• InChI: InChI=1S/C53H86N16O11/c1-6-29(4)43(67-47(75)37(18-20-42(56)72)62-45(73)35-15-9-21-59-35)50(78)68-44(30(5)70)51(79)66-39(24-28(2)3)48(76)65-40(25-31-27-61-34-14-8-7-13-33(31)34)49(77)63-36(17-19-41(55)71)46(74)64-38(16-10-22-60-53(57)58)52(80)69-23-11-12-32(69)26-54/h7-8,13-14,27-30,32,35-40,43-44,59,61,70H,6,9-12,15-26,54H2,1-5H3,(H2,55,71)(H2,56,72)(H,62,73)(H,63,77)(H,64,74)(H,65,76)(H,66,79)(H,67,75)(H,68,78)(H4,57,58,60)/t29-,30+,32-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1
• InChIKey: FINDVJUJRPHQOB-QGIRZIBXSA-N
• XLogP: -3.14
• TPSA: 448.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.37
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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 (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide (CID 11722219) is (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1CN)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is FINDVJUJRPHQOB-QGIRZIBXSA-N. The full InChI is InChI=1S/C53H86N16O11/c1-6-29(4)43(67-47(75)37(18-20-42(56)72)62-45(73)35-15-9-21-59-35)50(78)68-44(30(5)70)51(79)66-39(24-28(2)3)48(76)65-40(25-31-27-61-34-14-8-7-13-33(31)34)49(77)63-36(17-19-41(55)71)46(74)64-38(16-10-22-60-53(57)58)52(80)69-23-11-12-32(69)26-54/h7-8,13-14,27-30,32,35-40,43-44,59,61,70H,6,9-12,15-26,54H2,1-5H3,(H2,55,71)(H2,56,72)(H,62,73)(H,63,77)(H,64,74)(H,65,76)(H,66,79)(H,67,75)(H,68,78)(H4,57,58,60)/t29-,30+,32-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 1123.37 g/mol, XLogP of -3.14, 33 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 11722219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).