(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C72H98N14O21S2 — CID 167544347

IUPAC(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@@H](N)CC2=C(Cc3cc(C)ccc32)S(=O)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@@H](N)CC2=C(Cc3cc(C)ccc32)SC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C36H49N7O11S.C36H49N7O10S/c1-4-18(3)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-20(44)11-26(43)36(52)53)16-55(54)28-10-19-9-17(2)5-6-21(19)22(28)12-23(37)27(45)7-8-30(47)42-32;1-4-18(3)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-20(44)11-26(43)36(52)53)16-54-28-10-19-9-17(2)5-6-21(19)22(28)12-23(37)27(45)7-8-30(47)42-32/h5-6,9,18,20,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53);5-6,9,18,20,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/t18-,20+,23-,24-,25-,26-,32-,55?;18-,20+,23-,24-,25-,26-,32-/m00/s1
InChIKeyBPCYLUZGZNISKM-OXAXTBOFSA-N
MW1559.79 g/mol
LogP-3.76
Rot. Bonds16

About (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 167544347) has the molecular formula C72H98N14O21S2 and a molecular weight of 1559.79 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID167544347
Molecular FormulaC72H98N14O21S2
Molecular Weight1559.79 g/mol
Exact Mass1558.65
IUPAC Name(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@@H](N)CC2=C(Cc3cc(C)ccc32)S(=O)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@@H](N)CC2=C(Cc3cc(C)ccc32)SC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C36H49N7O11S.C36H49N7O10S/c1-4-18(3)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-20(44)11-26(43)36(52)53)16-55(54)28-10-19-9-17(2)5-6-21(19)22(28)12-23(37)27(45)7-8-30(47)42-32;1-4-18(3)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-20(44)11-26(43)36(52)53)16-54-28-10-19-9-17(2)5-6-21(19)22(28)12-23(37)27(45)7-8-30(47)42-32/h5-6,9,18,20,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53);5-6,9,18,20,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/t18-,20+,23-,24-,25-,26-,32-,55?;18-,20+,23-,24-,25-,26-,32-/m00/s1
InChIKeyBPCYLUZGZNISKM-OXAXTBOFSA-N
XLogP-3.76
TPSA577.91 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.79
LogP ≤ 5-3.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Analyze (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 167544347) is (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@@H](N)CC2=C(Cc3cc(C)ccc32)S(=O)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CCC(=O)[C@@H](N)CC2=C(Cc3cc(C)ccc32)SC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BPCYLUZGZNISKM-OXAXTBOFSA-N. The full InChI is InChI=1S/C36H49N7O11S.C36H49N7O10S/c1-4-18(3)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-20(44)11-26(43)36(52)53)16-55(54)28-10-19-9-17(2)5-6-21(19)22(28)12-23(37)27(45)7-8-30(47)42-32;1-4-18(3)32-34(50)39-14-31(48)40-25(33(49)41-24(13-29(38)46)35(51)43-15-20(44)11-26(43)36(52)53)16-54-28-10-19-9-17(2)5-6-21(19)22(28)12-23(37)27(45)7-8-30(47)42-32/h5-6,9,18,20,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53);5-6,9,18,20,23-26,32,44H,4,7-8,10-16,37H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/t18-,20+,23-,24-,25-,26-,32-,55?;18-,20+,23-,24-,25-,26-,32-/m00/s1.
What are the key properties of (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 1559.79 g/mol, XLogP of -3.76, 16 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-2,6,9,12,15-pentaoxo-2λ4-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-4-amino-2-[[(4R,10S,16S)-16-amino-10-[(2S)-butan-2-yl]-22-methyl-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167544347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).