(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C42H62N10O13S — CID 170000744

IUPAC(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)C(CO)CO)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)N[C@@H](CCN=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C42H62N10O13S/c1-6-20(2)33-37(60)51-42(4,5)41(64)49-29(35(58)46-27(11-12-45-65)39(61)52-16-23(55)13-30(52)40(62)63)19-66-38-25(24-9-7-8-10-26(24)48-38)14-28(34(57)44-15-31(56)50-33)47-36(59)32(43)21(3)22(17-53)18-54/h7-10,20-23,27-30,32-33,48,53-55H,6,11-19,43H2,1-5H3,(H,44,57)(H,46,58)(H,47,59)(H,49,64)(H,50,56)(H,51,60)(H,62,63)/t20-,21-,23+,27-,28-,29-,30-,32-,33-/m0/s1
InChIKeyRSWFZLGQRLJQRT-IGXZEVSZSA-N
MW947.08 g/mol
LogP-2.42
Rot. Bonds15

About (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 170000744) has the molecular formula C42H62N10O13S and a molecular weight of 947.08 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID170000744
Molecular FormulaC42H62N10O13S
Molecular Weight947.08 g/mol
Exact Mass946.42
IUPAC Name(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)C(CO)CO)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)N[C@@H](CCN=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C42H62N10O13S/c1-6-20(2)33-37(60)51-42(4,5)41(64)49-29(35(58)46-27(11-12-45-65)39(61)52-16-23(55)13-30(52)40(62)63)19-66-38-25(24-9-7-8-10-26(24)48-38)14-28(34(57)44-15-31(56)50-33)47-36(59)32(43)21(3)22(17-53)18-54/h7-10,20-23,27-30,32-33,48,53-55H,6,11-19,43H2,1-5H3,(H,44,57)(H,46,58)(H,47,59)(H,49,64)(H,50,56)(H,51,60)(H,62,63)/t20-,21-,23+,27-,28-,29-,30-,32-,33-/m0/s1
InChIKeyRSWFZLGQRLJQRT-IGXZEVSZSA-N
XLogP-2.42
TPSA364.14 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 5-2.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 170000744) is (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)C(CO)CO)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)N[C@@H](CCN=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)C(C)(C)NC1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RSWFZLGQRLJQRT-IGXZEVSZSA-N. The full InChI is InChI=1S/C42H62N10O13S/c1-6-20(2)33-37(60)51-42(4,5)41(64)49-29(35(58)46-27(11-12-45-65)39(61)52-16-23(55)13-30(52)40(62)63)19-66-38-25(24-9-7-8-10-26(24)48-38)14-28(34(57)44-15-31(56)50-33)47-36(59)32(43)21(3)22(17-53)18-54/h7-10,20-23,27-30,32-33,48,53-55H,6,11-19,43H2,1-5H3,(H,44,57)(H,46,58)(H,47,59)(H,49,64)(H,50,56)(H,51,60)(H,62,63)/t20-,21-,23+,27-,28-,29-,30-,32-,33-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 947.08 g/mol, XLogP of -2.42, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3S)-2-amino-5-hydroxy-4-(hydroxymethyl)-3-methylpentanoyl]amino]-10-[(2S)-butan-2-yl]-7,7-dimethyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170000744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).