(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C57H104N16O15S — CID 89133824

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 89133824) has the molecular formula C57H104N16O15S and a molecular weight of 1285.62 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 89133824
• Molecular Formula: C57H104N16O15S
• Molecular Weight: 1285.62 g/mol
• Exact Mass: 1284.76
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)CC(CNCCN)CNCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC)[C@@H](C)O)C(C)C)C(C)C
• InChI: InChI=1S/C57H104N16O15S/c1-12-33(8)47(72-51(82)37(17-23-89-11)65-42(76)25-35(27-62-20-18-58)28-63-21-19-59)55(86)71-46(32(6)7)54(85)70-45(31(4)5)53(84)66-36(15-16-44(78)79)50(81)67-38(24-30(2)3)49(80)64-29-43(77)69-48(34(9)74)56(87)68-39(26-41(60)75)57(88)73-22-13-14-40(73)52(83)61-10/h30-40,45-48,62-63,74H,12-29,58-59H2,1-11H3,(H2,60,75)(H,61,83)(H,64,80)(H,65,76)(H,66,84)(H,67,81)(H,68,87)(H,69,77)(H,70,85)(H,71,86)(H,72,82)(H,78,79)/t33-,34+,36-,37-,38-,39-,40-,45-,46-,47-,48-/m0/s1
• InChIKey: SJATVQWHAWFHJU-HWJDUCTBSA-N
• XLogP: -4.90
• TPSA: 488.03 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.62
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 89133824) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)CC(CNCCN)CNCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC)[C@@H](C)O)C(C)C)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SJATVQWHAWFHJU-HWJDUCTBSA-N. The full InChI is InChI=1S/C57H104N16O15S/c1-12-33(8)47(72-51(82)37(17-23-89-11)65-42(76)25-35(27-62-20-18-58)28-63-21-19-59)55(86)71-46(32(6)7)54(85)70-45(31(4)5)53(84)66-36(15-16-44(78)79)50(81)67-38(24-30(2)3)49(80)64-29-43(77)69-48(34(9)74)56(87)68-39(26-41(60)75)57(88)73-22-13-14-40(73)52(83)61-10/h30-40,45-48,62-63,74H,12-29,58-59H2,1-11H3,(H2,60,75)(H,61,83)(H,64,80)(H,65,76)(H,66,84)(H,67,81)(H,68,87)(H,69,77)(H,70,85)(H,71,86)(H,72,82)(H,78,79)/t33-,34+,36-,37-,38-,39-,40-,45-,46-,47-,48-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1285.62 g/mol, XLogP of -4.90, 44 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[4-(2-aminoethylamino)-3-[(2-aminoethylamino)methyl]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-4-amino-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89133824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).